ID: ALA4590737

Max Phase: Preclinical

Molecular Formula: C30H36N4O5

Molecular Weight: 532.64

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NCc1ccccc1

Standard InChI:  InChI=1S/C30H36N4O5/c1-20(2)17-25(33-26(35)14-13-21-9-5-3-6-10-21)29(38)34-24(18-23-15-16-31-28(23)37)27(36)30(39)32-19-22-11-7-4-8-12-22/h3-14,20,23-25H,15-19H2,1-2H3,(H,31,37)(H,32,39)(H,33,35)(H,34,38)/b14-13+/t23-,24-,25-/m0/s1

Standard InChI Key:  OSIOCOFVNNAHDG-OZVVNNKUSA-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: 532.64

Molecular Weight (Monoisotopic): 532.2686

AlogP: 2.13

#Rotatable Bonds: 13

Polar Surface Area: 133.47

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.13

CX Basic pKa:

CX LogP: 2.88

CX LogD: 2.88

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.23

Np Likeness Score: 0.05

References

1. Zhang L, Lin D, Kusov Y, Nian Y, Ma Q, Wang J, von Brunn A, Leyssen P, Lanko K, Neyts J, de Wilde A, Snijder EJ, Liu H, Hilgenfeld R..  (2020)  α-Ketoamides as Broad-Spectrum Inhibitors of Coronavirus and Enterovirus Replication: Structure-Based Design, Synthesis, and Activity Assessment.,  63  (9): [PMID:32045235] [10.1021/acs.jmedchem.9b01828]

2. Gao K, Wang R, Chen J, Tepe JJ, Huang F, Wei GW..  (2021)  Perspectives on SARS-CoV-2 Main Protease Inhibitors.,  64  (23.0): [PMID:34798775] [10.1021/acs.jmedchem.1c00409]

Source

Source(1):

• Scientific Literature