ID: ALA2435806

Max Phase: Preclinical

Molecular Formula: C19H16N2O2S

Molecular Weight: 336.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(NCc2csc3ccccc23)ccc1-c1cnco1

Standard InChI:  InChI=1S/C19H16N2O2S/c1-22-17-8-14(6-7-16(17)18-10-20-12-23-18)21-9-13-11-24-19-5-3-2-4-15(13)19/h2-8,10-12,21H,9H2,1H3

Standard InChI Key:  FISKFHBEHPHMAN-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: 336.42

Molecular Weight (Monoisotopic): 336.0932

AlogP: 5.18

#Rotatable Bonds: 5

Polar Surface Area: 47.29

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 2.56

CX LogP: 3.40

CX LogD: 3.40

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.55

Np Likeness Score: -1.37

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