ID: ALA3810328

Max Phase: Preclinical

Molecular Formula: C27H17ClN2O4

Molecular Weight: 468.90

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1ccc(Cl)cc1-c1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)o1

Standard InChI:  InChI=1S/C27H17ClN2O4/c28-18-11-13-21(27(32)33)22(15-18)24-14-12-20(34-24)16-23-25(17-7-3-1-4-8-17)29-30(26(23)31)19-9-5-2-6-10-19/h1-16H,(H,32,33)/b23-16-

Standard InChI Key:  YIPRRRUTHXSMOT-KQWNVCNZSA-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: 468.90

Molecular Weight (Monoisotopic): 468.0877

AlogP: 6.13

#Rotatable Bonds: 5

Polar Surface Area: 83.11

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.33

CX Basic pKa:

CX LogP: 5.89

CX LogD: 2.48

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.36

Np Likeness Score: -1.08

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