ID: ALA3799585

Max Phase: Preclinical

Molecular Formula: C20H18N4O3

Molecular Weight: 362.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCC(=O)Nc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\O)C(=O)N2

Standard InChI:  InChI=1S/C20H18N4O3/c1-2-5-16(25)21-11-8-9-15-13(10-11)17(20(26)23-15)19-18(24-27)12-6-3-4-7-14(12)22-19/h3-4,6-10,22,27H,2,5H2,1H3,(H,21,25)(H,23,26)/b19-17-,24-18+

Standard InChI Key:  XKQNBVAZAFAZFL-FTCCNZMVSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 362.39

Molecular Weight (Monoisotopic): 362.1379

AlogP: 3.39

#Rotatable Bonds: 3

Polar Surface Area: 102.82

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.16

CX Basic pKa: 1.35

CX LogP: 2.18

CX LogD: 1.74

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.38

Np Likeness Score: -0.50

References

1. Jung ME, Byun BJ, Kim HM, Lee JY, Park JH, Lee N, Son YH, Choi SU, Yang KM, Kim SJ, Lee K, Kim YC, Choi G..  (2016)  Discovery of indirubin derivatives as new class of DRAK2 inhibitors from high throughput screening.,  26  (11): [PMID:27106709] [10.1016/j.bmcl.2016.03.111]

Source

Source(1):

• Scientific Literature