6-methyl-1H-pyrrolo[2,3-c]pyridin-7(6H)-one

ID: ALA4553271

Cas Number: 116212-46-5

PubChem CID: 638578

Product Number: M679505, Order Now?

Max Phase: Preclinical

Molecular Formula: C8H8N2O

Molecular Weight: 148.16

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1ccc2cc[nH]c2c1=O

Standard InChI:  InChI=1S/C8H8N2O/c1-10-5-3-6-2-4-9-7(6)8(10)11/h2-5,9H,1H3

Standard InChI Key:  ZLKWLYKVKAVOMD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.4722   -3.1284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4722   -3.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1775   -4.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1775   -2.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8828   -3.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8827   -3.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6609   -4.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1419   -3.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6609   -2.8757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7633   -2.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1775   -1.8985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  1  0
  2  3  2  0
  3  6  1  0
  5  4  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  1 10  1  0
  4 11  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4553271

   6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 148.16

Molecular Weight (Monoisotopic): 148.0637

AlogP: 0.87

#Rotatable Bonds: ┄

Polar Surface Area: 37.79

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.03

CX Basic pKa: ┄

CX LogP: 0.55

CX LogD: 0.55

Aromatic Rings: 2

Heavy Atoms: 11

QED Weighted: 0.59

Np Likeness Score: -0.28

References

1. Crawford TD, Tsui V, Flynn EM, Wang S, Taylor AM, Côté A, Audia JE, Beresini MH, Burdick DJ, Cummings R, Dakin LA, Duplessis M, Good AC, Hewitt MC, Huang HR, Jayaram H, Kiefer JR, Jiang Y, Murray J, Nasveschuk CG, Pardo E, Poy F, Romero FA, Tang Y, Wang J, Xu Z, Zawadzke LE, Zhu X, Albrecht BK, Magnuson SR, Bellon S, Cochran AG..  (2016)  Diving into the Water: Inducible Binding Conformations for BRD4, TAF1(2), BRD9, and CECR2 Bromodomains.,  59  (11): [PMID:27219867] [10.1021/acs.jmedchem.6b00264]

Source

Source(1):

• Scientific Literature