ID: ALA3808658

Max Phase: Preclinical

Molecular Formula: C27H16ClFN2O4

Molecular Weight: 486.89

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1ccc(Cl)cc1-c1ccc(/C=C2\C(=O)N(c3ccc(F)cc3)N=C2c2ccccc2)o1

Standard InChI:  InChI=1S/C27H16ClFN2O4/c28-17-6-12-21(27(33)34)22(14-17)24-13-11-20(35-24)15-23-25(16-4-2-1-3-5-16)30-31(26(23)32)19-9-7-18(29)8-10-19/h1-15H,(H,33,34)/b23-15-

Standard InChI Key:  YQHUXSFPUWHNEN-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: 486.89

Molecular Weight (Monoisotopic): 486.0783

AlogP: 6.27

#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: 6.04

CX LogD: 2.62

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.34

Np Likeness Score: -1.30

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