ID: ALA2398352

Max Phase: Preclinical

Molecular Formula: C13H11N3O2

Molecular Weight: 241.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1C(=O)NC(=O)/C1=C\c1c[nH]c2ccccc12

Standard InChI:  InChI=1S/C13H11N3O2/c1-16-11(12(17)15-13(16)18)6-8-7-14-10-5-3-2-4-9(8)10/h2-7,14H,1H3,(H,15,17,18)/b11-6+

Standard InChI Key:  PQHURGADVOOPAU-IZZDOVSWSA-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: 241.25

Molecular Weight (Monoisotopic): 241.0851

AlogP: 1.69

#Rotatable Bonds: 1

Polar Surface Area: 65.20

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.20

CX Basic pKa:

CX LogP: 1.00

CX LogD: 0.60

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.59

Np Likeness Score: -0.19

References

1. Balansa W, Islam R, Gilbert DF, Fontaine F, Xiao X, Zhang H, Piggott AM, Lynch JW, Capon RJ..  (2013)  Australian marine sponge alkaloids as a new class of glycine-gated chloride channel receptor modulator.,  21  (14): [PMID:23685178] [10.1016/j.bmc.2013.04.061]

Source

Source(1):

• Scientific Literature