BMN 673 , CAS No.1207454-56-5

CAS: 1207454-56-5 Cat. No.: B345016 Formula: C₁₉H₁₄F₂N₆O Peso molecolare: 380.35

Synonyms

SCHEMBL2046086 | SCHEMBL20101601 | 1207454-56-5 | BDBM50145143 | LT-628 | (11R,12S)-7-fluoro-11-(4-fluorophenyl)-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.0^{5,13]trideca-1(13),5,7,9-tetraen-4-one | (11S,12R)-7-fluoro-11-(4-fluorophenyl

Storage

Room temperature

Shipped In

Normal

Specifiche

Sinonimi

SCHEMBL2046086 | SCHEMBL20101601 | 1207454-56-5 | BDBM50145143 | LT-628 | (11R,12S)-7-fluoro-11-(4-fluorophenyl)-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.0^{5,13]trideca-1(13),5,7,9-tetraen-4-one | (11S,12R)-7-fluoro-11-(4-fluorophenyl

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Tipo di azione

INHIBITOR

Nomi e identificatori

Sorrisi canonici

CN1C(=NC=N1)C2C(NC3=CC(=CC4=C3C2=NNC4=O)F)C5=CC=C(C=C5)F

IUPAC Name

7-fluoro-11-(4-fluorophenyl)-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one

InChIKey

HWGQMRYQVZSGDQ-UHFFFAOYSA-N

INCHI

1S/C19H14F2N6O/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28/h2-8,15-16,24H,1H3,(H,26,28)

Isomeri SMILES

CN1C(=NC=N1)C2C(NC3=CC(=CC4=C3C2=NNC4=O)F)C5=CC=C(C=C5)F

Peso molecolare

380.35

Reaxy-Rn

19918515

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19918515&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Quinolines and derivatives
      • Subclass Phenylquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Quinolines and derivatives
• Subclass: Phenylquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylquinolines
• Alternative Parents: Phthalazinones Secondary alkylarylamines Pyridazinones Fluorobenzenes Aralkylamines Aryl fluorides Triazoles Heteroaromatic compounds Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylquinoline - Phthalazinone - Diazanaphthalene - Phthalazine - Fluorobenzene - Halobenzene - Pyridazinone - Secondary aliphatic/aromatic amine - Aralkylamine - Monocyclic benzene moiety - Pyridazine - Aryl fluoride - Aryl halide - Benzenoid - Azole - 1,2,4-triazole - Heteroaromatic compound - Lactam - Azacycle - Secondary amine - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Amine - Organic oxide - Organic oxygen compound - Organopnictogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group.
• 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

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PARP1 Tclin Poly [ADP-ribose] polymerase 1 (1 Activities)

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PARP1 Tclin Poly [ADP-ribose] polymerase-1 (6206 Activities)

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LoVo (4724 Activities)

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Obiettivi associati (non umani)

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Meccanismi d'azione

Proprietà chimiche e fisiche

• Peso molecolare: 380.400 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 380.12 Da
• Monoisotopic Mass: 380.12 Da
• Topological Polar Surface Area: 84.200 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 654.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1