ID: ALA4789431

Max Phase: Preclinical

Molecular Formula: C23H20N4O

Molecular Weight: 368.44

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(C)c1ccc(/C=C(/C(=O)c2ccc3ccccc3c2)n2cncn2)cc1

Standard InChI:  InChI=1S/C23H20N4O/c1-26(2)21-11-7-17(8-12-21)13-22(27-16-24-15-25-27)23(28)20-10-9-18-5-3-4-6-19(18)14-20/h3-16H,1-2H3/b22-13-

Standard InChI Key:  QHTCGJBEIQFZPH-XKZIYDEJSA-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: 368.44

Molecular Weight (Monoisotopic): 368.1637

AlogP: 4.38

#Rotatable Bonds: 5

Polar Surface Area: 51.02

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.50

CX LogP: 4.17

CX LogD: 4.17

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.39

Np Likeness Score: -0.94

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