ID: ALA5085757

Max Phase: Preclinical

Molecular Formula: C37H40N4O2

Molecular Weight: 572.75

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)(C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NCc1ccc(-c2ccccc2)cc1

Standard InChI:  InChI=1S/C37H40N4O2/c1-37(2,3)41-36(43)34(23-30-25-39-32-17-11-10-16-31(30)32)40-35(42)33(22-26-12-6-4-7-13-26)38-24-27-18-20-29(21-19-27)28-14-8-5-9-15-28/h4-21,25,33-34,38-39H,22-24H2,1-3H3,(H,40,42)(H,41,43)/t33-,34-/m0/s1

Standard InChI Key:  QNINBMOJXAPEAU-HEVIKAOCSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 572.75

Molecular Weight (Monoisotopic): 572.3151

AlogP: 6.18

#Rotatable Bonds: 11

Polar Surface Area: 86.02

Molecular Species: NEUTRAL

HBA: 3

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.80

CX Basic pKa: 7.82

CX LogP: 6.57

CX LogD: 6.01

Aromatic Rings: 5

Heavy Atoms: 43

QED Weighted: 0.15

Np Likeness Score: -0.42

References

1. Di Sarno V, Lauro G, Musella S, Ciaglia T, Vestuto V, Sala M, Scala MC, Smaldone G, Di Matteo F, Novi S, Tecce MF, Moltedo O, Bifulco G, Campiglia P, Gomez-Monterrey IM, Snoeck R, Andrei G, Ostacolo C, Bertamino A..  (2021)  Identification of a dual acting SARS-CoV-2 proteases inhibitor through in silico design and step-by-step biological characterization.,  226  [PMID:34571172] [10.1016/j.ejmech.2021.113863]

Source

Source(1):

• Scientific Literature