ID: ALA3809329

Max Phase: Preclinical

Molecular Formula: C30H23ClN2O4

Molecular Weight: 510.98

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)c1ccc(N2N=C(c3ccccc3)/C(=C/c3ccc(-c4cc(Cl)ccc4C(=O)O)o3)C2=O)cc1

Standard InChI:  InChI=1S/C30H23ClN2O4/c1-18(2)19-8-11-22(12-9-19)33-29(34)26(28(32-33)20-6-4-3-5-7-20)17-23-13-15-27(37-23)25-16-21(31)10-14-24(25)30(35)36/h3-18H,1-2H3,(H,35,36)/b26-17-

Standard InChI Key:  SVQAGVLZHTXJJV-ONUIUJJFSA-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: 510.98

Molecular Weight (Monoisotopic): 510.1346

AlogP: 7.26

#Rotatable Bonds: 6

Polar Surface Area: 83.11

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.33

CX Basic pKa:

CX LogP: 7.14

CX LogD: 3.72

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.28

Np Likeness Score: -1.06

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