8-Methyl-6-(4-methylpiperazin-1-yl)-11h-pyrido[2,3-b][1,4]benzodiazepine , CAS No.147395-65-1

CAS: 147395-65-1 Cat. No.: M667798 Molecular Weight: 307.4 PubChem CID: 3802

Synonyms

JL-18 | JL 18 | 8-methyl-6-(4-methylpiperazin-1-yl)-11h-pyrido[2,3-b][1,4]benzodiazepine | NCGC00094013-01 | 8-Methyl-6-(4-methyl-1-piperazinyl)-11H-pyrido(2,3-b)(1,4)benzodiazepine | Lopac-J-102 | 11H-Pyrido[2,3-b][1,4]benzodiazepine,8-methyl-6-(4-methyl

Storage

Room temperature

Specifications

Synonyms

JL-18 | JL 18 | 8-methyl-6-(4-methylpiperazin-1-yl)-11h-pyrido[2, 3-b][1, 4]benzodiazepine | NCGC00094013-01 | 8-Methyl-6-(4-methyl-1-piperazinyl)-11H-pyrido(2, 3-b)(1, 4)benzodiazepine | Lopac-J-102 | 11H-Pyrido[2, 3-b][1, 4]benzodiazepine, 8-methyl-6-(4-methyl

Storage

Room temperature

Product Properties

• ALogP: 2.1

Names and Identifiers

• Canonical Smiles: CC1=CC2=C(C=C1)NC3=C(C=CC=N3)N=C2N4CCN(CC4)C
• IUPAC Name: 8-methyl-6-(4-methylpiperazin-1-yl)-11H-pyrido[2,3-b][1,4]benzodiazepine
• InChIKey: MMCMKWDIEUZMQB-UHFFFAOYSA-N
• INCHI: 1S/C18H21N5/c1-13-5-6-15-14(12-13)18(23-10-8-22(2)9-11-23)21-16-4-3-7-19-17(16)20-15/h3-7,12H,8-11H2,1-2H3,(H,19,20)
• Isomeric SMILES: CC1=CC2=C(C=C1)NC3=C(C=CC=N3)N=C2N4CCN(CC4)C
• PubChem CID: 3802
• Molecular Weight: 307.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodiazepines
      • Subclass 1,4-benzodiazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodiazepines
• Subclass: 1,4-benzodiazepines
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,4-benzodiazepines
• Alternative Parents: Pyridodiazepines N-methylpiperazines Pyridines and derivatives Imidolactams Benzenoids Heteroaromatic compounds Trialkylamines Secondary amines Propargyl-type 1,3-dipolar organic compounds Carboxamidines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrido-para-diazepine - 1,4-benzodiazepine - N-methylpiperazine - N-alkylpiperazine - 1,4-diazinane - Imidolactam - Piperazine - Pyridine - Benzenoid - Heteroaromatic compound - Tertiary amine - Tertiary aliphatic amine - Azacycle - Carboxylic acid amidine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Secondary amine - Amidine - Hydrocarbon derivative - Organic nitrogen compound - Organopnictogen compound - Amine - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine.
• 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)

DRD4 Tchem D(4) dopamine receptor (1 Activities)

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Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)

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DRD2 Tclin Dopamine D2 receptor (23596 Activities)

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DRD1 Tclin Dopamine D1 receptor (9720 Activities)

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DRD4 Tchem Dopamine D4 receptor (7907 Activities)

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HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

NFKB1 Tclin Nuclear factor NF-kappa-B p105 subunit (1459 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

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TSG101 Tbio Tumor susceptibility gene 101 protein (2874 Activities)

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BLM Tchem Bloom syndrome protein (4248 Activities)

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

RGS4 Tchem Regulator of G-protein signaling 4 (13867 Activities)

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DRD2 Tclin Dopamine receptors; D2 & D4 (375 Activities)

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Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

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Rattus norvegicus (775804 Activities)

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GCN5 Histone acetyltransferase GCN5 (89 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Npsr1 Neuropeptide S receptor (260 Activities)

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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

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nfo Endonuclease 4 (425 Activities)

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NS1 Nonstructural protein 1 (33327 Activities)

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Chrm1 Muscarinic acetylcholine receptor (3770 Activities)

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Adra1b Adrenergic receptor alpha-1 (5652 Activities)

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Htr2b Serotonin 2 (5-HT2) receptor (2078 Activities)

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Drd1 Dopamine receptors; D1 & D2 (258 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 307.400 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 307.18 Da
• Monoisotopic Mass: 307.18 Da
• Topological Polar Surface Area: 43.800 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 443.000
• 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