ID: ALA5278228

Max Phase: Preclinical

Molecular Formula: C25H25BrN4O4

Molecular Weight: 525.40

Representations

Canonical SMILES:  CNC(=O)c1cc(Br)cc([N+](=O)[O-])c1N[C@@H]1CCCC[C@@H]1NC(=O)c1cccc2ccccc12

Standard InChI:  InChI=1S/C25H25BrN4O4/c1-27-24(31)19-13-16(26)14-22(30(33)34)23(19)28-20-11-4-5-12-21(20)29-25(32)18-10-6-8-15-7-2-3-9-17(15)18/h2-3,6-10,13-14,20-21,28H,4-5,11-12H2,1H3,(H,27,31)(H,29,32)/t20-,21+/m1/s1

Standard InChI Key:  BGDFZXDFZMAZSX-RTWAWAEBSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 525.40

Molecular Weight (Monoisotopic): 524.1059

AlogP: 5.02

#Rotatable Bonds: 6

Polar Surface Area: 113.37

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.26

CX Basic pKa:

CX LogP: 5.16

CX LogD: 5.16

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.31

Np Likeness Score: -1.00

References

1. Chen R, Gao Y, Liu H, Li H, Chen W, Ma J..  (2023)  Advances in research on 3C-like protease (3CL^pro) inhibitors against SARS-CoV-2 since 2020.,  14  (1): [PMID:36760740] [10.1039/d2md00344a]

Source

Source(1):

• Scientific Literature