ID: ALA4878477

Max Phase: Preclinical

Molecular Formula: C22H22N4O4

Molecular Weight: 406.44

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(CCCCCO/N=C1C(=C2/C(=O)Nc3ccccc32)/Nc2ccccc2/1)NO

Standard InChI:  InChI=1S/C22H22N4O4/c27-18(25-29)12-2-1-7-13-30-26-20-15-9-4-6-11-17(15)23-21(20)19-14-8-3-5-10-16(14)24-22(19)28/h3-6,8-11,23,29H,1-2,7,12-13H2,(H,24,28)(H,25,27)/b21-19-,26-20+

Standard InChI Key:  PRVMKWGAFHCEPX-OQBIKMBDSA-N

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

Properties

Molecular Weight: 406.44

Molecular Weight (Monoisotopic): 406.1641

AlogP: 3.26

#Rotatable Bonds: 7

Polar Surface Area: 112.05

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.90

CX Basic pKa: 4.23

CX LogP: 2.25

CX LogD: 2.24

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.24

Np Likeness Score: 0.04

References

1. Cao Z, Yang F, Wang J, Gu Z, Lin S, Wang P, An J, Liu T, Li Y, Li Y, Lin H, Zhao Y, He B..  (2021)  Indirubin Derivatives as Dual Inhibitors Targeting Cyclin-Dependent Kinase and Histone Deacetylase for Treating Cancer.,  64  (20.0): [PMID:34624191] [10.1021/acs.jmedchem.1c01311]

Source

Source(1):

• Scientific Literature