ID: ALA3810010

Max Phase: Preclinical

Molecular Formula: C22H15ClN2O4

Molecular Weight: 406.83

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(-c2cc(Cl)ccc2C(=O)O)o1

Standard InChI:  InChI=1S/C22H15ClN2O4/c1-13-18(21(26)25(24-13)15-5-3-2-4-6-15)12-16-8-10-20(29-16)19-11-14(23)7-9-17(19)22(27)28/h2-12H,1H3,(H,27,28)/b18-12-

Standard InChI Key:  BOZXTRFDIDZQLX-PDGQHHTCSA-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: 406.83

Molecular Weight (Monoisotopic): 406.0720

AlogP: 5.10

#Rotatable Bonds: 4

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: 4.47

CX LogD: 1.05

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.61

Np Likeness Score: -1.33

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