ID: ALA4777449

Max Phase: Preclinical

Molecular Formula: C17H13N3O2

Molecular Weight: 291.31

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(/C(=C/c1cccc(O)c1)n1cncn1)c1ccccc1

Standard InChI:  InChI=1S/C17H13N3O2/c21-15-8-4-5-13(9-15)10-16(20-12-18-11-19-20)17(22)14-6-2-1-3-7-14/h1-12,21H/b16-10-

Standard InChI Key:  VASHBVFNJOPDQF-YBEGLDIGSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 291.31

Molecular Weight (Monoisotopic): 291.1008

AlogP: 2.86

#Rotatable Bonds: 4

Polar Surface Area: 68.01

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.34

CX Basic pKa: 1.49

CX LogP: 2.77

CX LogD: 2.77

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.59

Np Likeness Score: -0.50

References

1. Stingaci E,Zveaghinteva M,Pogrebnoi S,Lupascu L,Valica V,Uncu L,Smetanscaia A,Drumea M,Petrou A,Ciric A,Glamoclija J,Sokovic M,Kravtsov V,Geronikaki A,Macaev F.  (2020)  New vinyl-1,2,4-triazole derivatives as antimicrobial agents: Synthesis, biological evaluation and molecular docking studies.,  30  (17): [PMID:32738986] [10.1016/j.bmcl.2020.127368]

Source

Source(1):

• Scientific Literature