ID: ALA3810109

Max Phase: Preclinical

Molecular Formula: C23H12ClF3N2O6

Molecular Weight: 504.80

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C23H12ClF3N2O6/c24-12-4-6-15(22(33)34)16(9-12)18-7-5-14(35-18)10-17-19(23(25,26)27)28-29(20(17)30)13-3-1-2-11(8-13)21(31)32/h1-10H,(H,31,32)(H,33,34)/b17-10-

Standard InChI Key:  ZMTQIEODEJVNQW-YVLHZVERSA-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: 504.80

Molecular Weight (Monoisotopic): 504.0336

AlogP: 5.34

#Rotatable Bonds: 5

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: 5.26

CX LogD: -1.39

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.45

Np Likeness Score: -1.27

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