ID: ALA4787895

Max Phase: Preclinical

Molecular Formula: C25H27Cl2N3O2

Molecular Weight: 472.42

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)(C)c1cc(/C=C(/C(=O)c2ccc(Cl)cc2Cl)n2cncn2)cc(C(C)(C)C)c1O

Standard InChI:  InChI=1S/C25H27Cl2N3O2/c1-24(2,3)18-9-15(10-19(23(18)32)25(4,5)6)11-21(30-14-28-13-29-30)22(31)17-8-7-16(26)12-20(17)27/h7-14,32H,1-6H3/b21-11-

Standard InChI Key:  NIPRJEQJYKBYTD-NHDPSOOVSA-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: 472.42

Molecular Weight (Monoisotopic): 471.1480

AlogP: 6.77

#Rotatable Bonds: 4

Polar Surface Area: 68.01

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.13

CX Basic pKa: 1.49

CX LogP: 7.07

CX LogD: 7.07

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.34

Np Likeness Score: -0.76

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