ID: ALA4764467

Max Phase: Preclinical

Molecular Formula: C15H16N4O3

Molecular Weight: 300.32

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C15H16N4O3/c1-11(2)7-15(20)14(18-10-16-9-17-18)8-12-3-5-13(6-4-12)19(21)22/h3-6,8-11H,7H2,1-2H3/b14-8-

Standard InChI Key:  ZWHUNMGRFKODGS-ZSOIEALJSA-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: 300.32

Molecular Weight (Monoisotopic): 300.1222

AlogP: 2.80

#Rotatable Bonds: 6

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: 3.02

CX LogD: 3.02

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.46

Np Likeness Score: -1.10

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