L-651,582 - ≥98%(HPLC) , CAS No.99519-84-3

CAS: 99519-84-3 Cat. No.: L288429 Molecular Weight: 424.67 EC Number: 804-580-3

GRADE & PURITY ≥98%(HPLC)

Synonyms

CAI | L-651582 | 5-amino-1-{[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide | 5-AMINO-1-[[3,5-DICHLORO-4-(4-CHLOROBENZOYL)PHENYL]METHYL]-1H-1,2,3-TRIAZOLE-4-CARBOXAMIDE | 5-amino-1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]m

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Product description

Carboxyamidotriazole (L-651582) is a cytostatic inhibitor of nonvoltage-operated calcium channels and calcium channel-mediated signaling pathways. Carboxyamidotriazole shows anti-tumor, anti-inflammatory and antiangiogenic effects.

Specifications

Synonyms

CAI | L-651582 | 5-amino-1-{[3, 5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl}-1H-1, 2, 3-triazole-4-carboxamide | 5-AMINO-1-[[3, 5-DICHLORO-4-(4-CHLOROBENZOYL)PHENYL]METHYL]-1H-1, 2, 3-TRIAZOLE-4-CARBOXAMIDE | 5-amino-1-[[3, 5-dichloro-4-(4-chlorobenzoyl)phenyl]m

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

Orally active Ca2+channel blocker; inhibits K+- and carbachol-stimulated Ca2+influx (IC50values are 500 and 935 nM respectively). Exhibits antiproliferative, antiangiogenic and antimetastatic activityin vivoand displays selectivity towards numerous misma

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504756650
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756650
• Canonical Smiles: C1=CC(=CC=C1C(=O)C2=C(C=C(C=C2Cl)CN3C(=C(N=N3)C(=O)N)N)Cl)Cl
• IUPAC Name: 5-amino-1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]triazole-4-carboxamide
• InChIKey: WNRZHQBJSXRYJK-UHFFFAOYSA-N
• INCHI: 1S/C17H12Cl3N5O2/c18-10-3-1-9(2-4-10)15(26)13-11(19)5-8(6-12(13)20)7-25-16(21)14(17(22)27)23-24-25/h1-6H,7,21H2,(H2,22,27)
• Isomeric SMILES: C1=CC(=CC=C1C(=O)C2=C(C=C(C=C2Cl)CN3C(=C(N=N3)C(=O)N)N)Cl)Cl
• Alternate CAS: 187739-60-2
• Molecular Weight: 424.67
• Reaxy-Rn: 4337032
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4337032&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzophenones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Aryl-phenylketones Diphenylmethanes 2-heteroaryl carboxamides Dichlorobenzenes Benzoyl derivatives Aryl chlorides Vinylogous halides Vinylogous amides Triazoles Heteroaromatic compounds Primary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organopnictogen compounds Primary amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzophenone - Aryl-phenylketone - Diphenylmethane - 2-heteroaryl carboxamide - Benzoyl - Aryl ketone - 1,3-dichlorobenzene - Halobenzene - Chlorobenzene - Aryl chloride - Aryl halide - Azole - Heteroaromatic compound - Vinylogous amide - Vinylogous halide - 1,2,3-triazole - Primary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Ketone - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organooxygen compound - Primary amine - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

PTH1R Tclin Parathyroid hormone receptor (47172 Activities)

Discover Target: PTH1R

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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

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GALR3 Tchem Galanin receptor 3 (273 Activities)

Discover Target: GALR3

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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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A498 (42825 Activities)

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ACHN (49357 Activities)

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Caco-2 (12174 Activities)

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CAKI-1 (44928 Activities)

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CCRF-CEM (65223 Activities)

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COLO 205 (50209 Activities)

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DLD-1 (17511 Activities)

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DMS-273 (14108 Activities)

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DU-145 (51482 Activities)

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HL-60 (67320 Activities)

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HT-29 (80576 Activities)

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K562 (73714 Activities)

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KM12 (47707 Activities)

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M14 (47487 Activities)

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MCF7 (126967 Activities)

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MOLT-4 (49676 Activities)

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OVCAR-3 (48710 Activities)

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OVCAR-4 (44535 Activities)

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OVCAR-5 (45555 Activities)

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OVCAR-8 (47708 Activities)

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PC-3 (62116 Activities)

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RPMI-8226 (44974 Activities)

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RXF 393 (41971 Activities)

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RXF 631 (11415 Activities)

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SF-295 (48000 Activities)

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SK-MEL-2 (46422 Activities)

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SK-MEL-28 (48833 Activities)

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SK-MEL-5 (47095 Activities)

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SK-OV-3 (52876 Activities)

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SN12C (47755 Activities)

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SNB-19 (46794 Activities)

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SNB-78 (14240 Activities)

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TK-10 (45540 Activities)

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U-251 (51189 Activities)

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UACC-257 (46019 Activities)

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UACC-62 (47335 Activities)

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UO-31 (46270 Activities)

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XF498 (12972 Activities)

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786-0 (47912 Activities)

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A549 (127892 Activities)

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NCI/ADR-RES (33767 Activities)

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T47D (39041 Activities)

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Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

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Eimeria tenella (990 Activities)

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Eimeria acervulina (464 Activities)

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Gallus gallus (1187 Activities)

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Alpha trans-inducing protein (VP16) (945 Activities)

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lef Anthrax lethal factor (7585 Activities)

Discover Target: lef

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 42.47, Max Conc. mM: 100
• Molecular Weight: 424.700 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 423.006 Da
• Monoisotopic Mass: 423.006 Da
• Topological Polar Surface Area: 117.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 549.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1