ID: ALA4875693

Max Phase: Preclinical

Molecular Formula: C33H33N5

Molecular Weight: 499.66

Molecule Type: Unknown

Representations

Canonical SMILES:  c1ccc(Nc2cc3nc4ccccc4n(-c4ccccc4)c-3c/c2=N\CCC23CCCN2CCC3)cc1

Standard InChI:  InChI=1S/C33H33N5/c1-3-11-25(12-4-1)35-29-23-30-32(24-28(29)34-20-19-33-17-9-21-37(33)22-10-18-33)38(26-13-5-2-6-14-26)31-16-8-7-15-27(31)36-30/h1-8,11-16,23-24,35H,9-10,17-22H2/b34-28+

Standard InChI Key:  LFEVQCYKCTUSAK-CDSHQWRTSA-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: 499.66

Molecular Weight (Monoisotopic): 499.2736

AlogP: 6.79

#Rotatable Bonds: 6

Polar Surface Area: 45.45

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 10.55

CX LogP: 6.20

CX LogD: 3.15

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.26

Np Likeness Score: -0.65

References

1. Koval A, Bassanini I, Xu J, Tonelli M, Boido V, Sparatore F, Amant F, Annibali D, Leucci E, Sparatore A, Katanaev VL..  (2021)  Optimization of the clofazimine structure leads to a highly water-soluble C3-aminopyridinyl riminophenazine endowed with improved anti-Wnt and anti-cancer activity in vitro and in vivo.,  222  [PMID:34116325] [10.1016/j.ejmech.2021.113562]

Source

Source(1):

• Scientific Literature