ID: ALA3808795

Max Phase: Preclinical

Molecular Formula: C28H17ClN2O6

Molecular Weight: 512.91

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1cccc(N2N=C(c3ccccc3)/C(=C/c3ccc(-c4cc(Cl)ccc4C(=O)O)o3)C2=O)c1

Standard InChI:  InChI=1S/C28H17ClN2O6/c29-18-9-11-21(28(35)36)22(14-18)24-12-10-20(37-24)15-23-25(16-5-2-1-3-6-16)30-31(26(23)32)19-8-4-7-17(13-19)27(33)34/h1-15H,(H,33,34)(H,35,36)/b23-15-

Standard InChI Key:  JNEXOTBREMZSAW-HAHDFKILSA-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: 512.91

Molecular Weight (Monoisotopic): 512.0775

AlogP: 5.83

#Rotatable Bonds: 6

Polar Surface Area: 120.41

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.22

CX Basic pKa:

CX LogP: 5.55

CX LogD: -1.10

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.31

Np Likeness Score: -1.09

References

1. Kumar V, Tan KP, Wang YM, Lin SW, Liang PH..  (2016)  Identification, synthesis and evaluation of SARS-CoV and MERS-CoV 3C-like protease inhibitors.,  24  (13): [PMID:27240464] [10.1016/j.bmc.2016.05.013]

Source

Source(1):

• Scientific Literature