ID: ALA291546

Max Phase: Preclinical

Molecular Formula: C20H13N3O3

Molecular Weight: 343.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1C(c2c[nH]c3ccccc23)=C(c2c[nH]c3ccccc23)C(=O)N1O

Standard InChI:  InChI=1S/C20H13N3O3/c24-19-17(13-9-21-15-7-3-1-5-11(13)15)18(20(25)23(19)26)14-10-22-16-8-4-2-6-12(14)16/h1-10,21-22,26H

Standard InChI Key:  STOYHVQKKWVYFE-UHFFFAOYSA-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: 343.34

Molecular Weight (Monoisotopic): 343.0957

AlogP: 3.32

#Rotatable Bonds: 2

Polar Surface Area: 89.19

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.32

CX Basic pKa:

CX LogP: 2.89

CX LogD: 2.56

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.39

Np Likeness Score: 0.29

References

1. Davis PD, Hill CH, Lawton G, Nixon JS, Wilkinson SE, Hurst SA, Keech E, Turner SE..  (1992)  Inhibitors of protein kinase C. 1. 2,3-Bisarylmaleimides.,  35  (1): [PMID:1732526] [10.1021/jm00079a024]

2. Wilke KE, Fihn CA, Carlson EE..  (2018)  Screening serine/threonine and tyrosine kinase inhibitors for histidine kinase inhibition.,  26  (19): [PMID:29706527] [10.1016/j.bmc.2018.04.047]

Source

Source(1):

• Scientific Literature