ID: ALA509840

Max Phase: Preclinical

Molecular Formula: C15H9N3O

Molecular Weight: 247.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#C/C(=C\c1ccccn1)c1nc2ccccc2o1

Standard InChI:  InChI=1S/C15H9N3O/c16-10-11(9-12-5-3-4-8-17-12)15-18-13-6-1-2-7-14(13)19-15/h1-9H/b11-9+

Standard InChI Key:  SWGJCVDRRFTLLF-PKNBQFBNSA-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: 247.26

Molecular Weight (Monoisotopic): 247.0746

AlogP: 3.29

#Rotatable Bonds: 2

Polar Surface Area: 62.71

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.07

CX LogP: 2.77

CX LogD: 2.77

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.65

Np Likeness Score: -1.51

References

1. Saczewski F, Stencel A, Bieńczak AM, Langowska KA, Michaelis M, Werel W, Hałasa R, Reszka P, Bednarski PJ..  (2008)  Structure-activity relationships of novel heteroaryl-acrylonitriles as cytotoxic and antibacterial agents.,  43  (9): [PMID:18187237] [10.1016/j.ejmech.2007.11.017]

Source

Source(1):

• Scientific Literature