ID: ALA4876027

Max Phase: Preclinical

Molecular Formula: C25H31N3O

Molecular Weight: 389.54

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)(C)c1ccc(-c2ccc3c(C(=O)NCC4CCNCC4)c[nH]c3c2)cc1

Standard InChI:  InChI=1S/C25H31N3O/c1-25(2,3)20-7-4-18(5-8-20)19-6-9-21-22(16-27-23(21)14-19)24(29)28-15-17-10-12-26-13-11-17/h4-9,14,16-17,26-27H,10-13,15H2,1-3H3,(H,28,29)

Standard InChI Key:  QNMZAUPLZFCYGX-UHFFFAOYSA-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: 389.54

Molecular Weight (Monoisotopic): 389.2467

AlogP: 4.86

#Rotatable Bonds: 4

Polar Surface Area: 56.92

Molecular Species: BASE

HBA: 2

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.02

CX Basic pKa: 10.05

CX LogP: 4.44

CX LogD: 1.89

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.60

Np Likeness Score: -0.70

References

1. Nie S, Zhao J, Wu X, Yao Y, Wu F, Lin YL, Li X, Kneubehl AR, Vogt MB, Rico-Hesse R, Song Y..  (2021)  Synthesis, structure-activity relationship and antiviral activity of indole-containing inhibitors of Flavivirus NS2B-NS3 protease.,  225  [PMID:34450494] [10.1016/j.ejmech.2021.113767]

Source

Source(1):

• Scientific Literature