ID: ALA2435803

Max Phase: Preclinical

Molecular Formula: C16H14N2O4S

Molecular Weight: 330.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(NCc2ccc(C(=O)O)s2)ccc1-c1cnco1

Standard InChI:  InChI=1S/C16H14N2O4S/c1-21-13-6-10(2-4-12(13)14-8-17-9-22-14)18-7-11-3-5-15(23-11)16(19)20/h2-6,8-9,18H,7H2,1H3,(H,19,20)

Standard InChI Key:  VFUILAALXLJKNI-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: 330.37

Molecular Weight (Monoisotopic): 330.0674

AlogP: 3.72

#Rotatable Bonds: 6

Polar Surface Area: 84.59

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.37

CX Basic pKa: 2.25

CX LogP: 1.98

CX LogD: -1.19

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.72

Np Likeness Score: -1.17

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