ID: ALA4742691

Max Phase: Preclinical

Molecular Formula: C17H11ClN4O4

Molecular Weight: 370.75

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(/C(=C/c1cc([N+](=O)[O-])ccc1O)n1cncn1)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C17H11ClN4O4/c18-13-3-1-11(2-4-13)17(24)15(21-10-19-9-20-21)8-12-7-14(22(25)26)5-6-16(12)23/h1-10,23H/b15-8-

Standard InChI Key:  SRZVHGVTAAZRFJ-NVNXTCNLSA-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: 370.75

Molecular Weight (Monoisotopic): 370.0469

AlogP: 3.43

#Rotatable Bonds: 5

Polar Surface Area: 111.15

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.31

CX Basic pKa: 1.49

CX LogP: 3.31

CX LogD: 2.23

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.32

Np Likeness Score: -1.15

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