ID: ALA2435809

Max Phase: Preclinical

Molecular Formula: C14H13N3O2S

Molecular Weight: 287.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(NCc2cncs2)ccc1-c1cnco1

Standard InChI:  InChI=1S/C14H13N3O2S/c1-18-13-4-10(17-6-11-5-16-9-20-11)2-3-12(13)14-7-15-8-19-14/h2-5,7-9,17H,6H2,1H3

Standard InChI Key:  UCWLYSQPGUCSEH-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 287.34

Molecular Weight (Monoisotopic): 287.0728

AlogP: 3.42

#Rotatable Bonds: 5

Polar Surface Area: 60.18

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.71

CX LogP: 1.31

CX LogD: 1.31

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.78

Np Likeness Score: -1.11

References

1. Zhong ZJ, Zhang DJ, Peng ZG, Li YH, Shan GZ, Zuo LM, Wu LT, Li SY, Gao RM, Li ZR..  (2013)  Synthesis and antiviral activity of a novel class of (5-oxazolyl)phenyl amines.,  69  [PMID:23999140] [10.1016/j.ejmech.2013.07.053]

Source

Source(1):

• Scientific Literature