ID: ALA3527002

Max Phase: Preclinical

Molecular Formula: C20H17N3O3

Molecular Weight: 347.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1CCN(Cc2ccc3c(c2)-c2n[nH]c(=O)c4cccc(c24)O3)CC1

Standard InChI:  InChI=1S/C20H17N3O3/c24-13-6-8-23(9-7-13)11-12-4-5-16-15(10-12)19-18-14(20(25)22-21-19)2-1-3-17(18)26-16/h1-5,10H,6-9,11H2,(H,22,25)

Standard InChI Key:  IOKIRBHBKCBKDH-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: 347.37

Molecular Weight (Monoisotopic): 347.1270

AlogP: 2.86

#Rotatable Bonds: 2

Polar Surface Area: 75.29

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.57

CX Basic pKa: 5.67

CX LogP: 2.19

CX LogD: 2.18

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.60

Np Likeness Score: -0.82

References

1. Lai WG, Farah N, Moniz GA, Wong YN..  (2011)  A Baeyer-Villiger oxidation specifically catalyzed by human flavin-containing monooxygenase 5.,  39  (1): [PMID:20947616] [10.1124/dmd.110.035360]

2.  (2013)  Diazabenzo[de] anthracen-3-one compounds and methods for inhibiting PARP, 

Source

Source(2):

• Scientific Literature
• BindingDB Database