6-methyl-4-(1-(pyridin-2-ylmethyl)-1H-indol-6-yl)-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one

ID: ALA5205457

Chembl Id: CHEMBL5205457

PubChem CID: 168295363

Max Phase: Preclinical

Molecular Formula: C22H20N4O

Molecular Weight: 356.43

Names and Identifiers

Canonical SMILES:  CN1C=C(c2ccc3ccn(Cc4ccccn4)c3c2)C2C=CNC2C1=O

Standard InChI:  InChI=1S/C22H20N4O/c1-25-14-19(18-7-10-24-21(18)22(25)27)16-6-5-15-8-11-26(20(15)12-16)13-17-4-2-3-9-23-17/h2-12,14,18,21,24H,13H2,1H3

Standard InChI Key:  RUUNUTOBMVHUHT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5205457

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 356.43

Molecular Weight (Monoisotopic): 356.1637

AlogP: 3.00

#Rotatable Bonds: 3

Polar Surface Area: 50.16

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.84

CX LogP: 1.89

CX LogD: 1.31

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.78

Np Likeness Score: -0.79

References

1. Tao S, Tao S, Guo F, Zhang L, Zhao L, Fu P, Ma L..  (2022)  Discovery of indol-6-yl-pyrrolo[2,3-c]pyridin-7-one derivatives as bromodomain-containing protein 4 (BRD4) inhibitors for the treatment of kidney fibrosis.,  231  [PMID:35149305] [10.1016/j.ejmech.2022.114153]

Source

Source(1):

• Scientific Literature