ID: ALA2435807

Max Phase: Preclinical

Molecular Formula: C15H14N2O3

Molecular Weight: 270.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(NCc2ccco2)ccc1-c1cnco1

Standard InChI:  InChI=1S/C15H14N2O3/c1-18-14-7-11(17-8-12-3-2-6-19-12)4-5-13(14)15-9-16-10-20-15/h2-7,9-10,17H,8H2,1H3

Standard InChI Key:  CAFYQYLGCXBIGP-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: 270.29

Molecular Weight (Monoisotopic): 270.1004

AlogP: 3.56

#Rotatable Bonds: 5

Polar Surface Area: 60.43

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.86

CX LogP: 1.58

CX LogD: 1.58

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.77

Np Likeness Score: -1.23

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