ID: ALA4762350

Max Phase: Preclinical

Molecular Formula: C17H11ClN4O3

Molecular Weight: 354.75

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(/C(=C/c1ccc([N+](=O)[O-])cc1)n1cncn1)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C17H11ClN4O3/c18-14-5-3-13(4-6-14)17(23)16(21-11-19-10-20-21)9-12-1-7-15(8-2-12)22(24)25/h1-11H/b16-9-

Standard InChI Key:  PTUAUILMPFOLPC-SXGWCWSVSA-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: 354.75

Molecular Weight (Monoisotopic): 354.0520

AlogP: 3.72

#Rotatable Bonds: 5

Polar Surface Area: 90.92

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.49

CX LogP: 3.62

CX LogD: 3.62

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.30

Np Likeness Score: -1.34

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