ID: ALA4101530

Max Phase: Preclinical

Molecular Formula: C29H31N7

Molecular Weight: 477.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1ccc(-c2ccccc2-c2cn(CCCCCCCCn3cc(-c4cccnc4)nn3)nn2)cc1

Standard InChI:  InChI=1S/C29H31N7/c1(3-10-19-35-22-28(31-33-35)25-15-12-18-30-21-25)2-4-11-20-36-23-29(32-34-36)27-17-9-8-16-26(27)24-13-6-5-7-14-24/h5-9,12-18,21-23H,1-4,10-11,19-20H2

Standard InChI Key:  UFABBISXORIIDG-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 477.62

Molecular Weight (Monoisotopic): 477.2641

AlogP: 6.31

#Rotatable Bonds: 12

Polar Surface Area: 74.31

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 4.08

CX LogP: 6.72

CX LogD: 6.72

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.20

Np Likeness Score: -0.84

References

1. Travelli C, Aprile S, Rahimian R, Grolla AA, Rogati F, Bertolotti M, Malagnino F, di Paola R, Impellizzeri D, Fusco R, Mercalli V, Massarotti A, Stortini G, Terrazzino S, Del Grosso E, Fakhfouri G, Troiani MP, Alisi MA, Grosa G, Sorba G, Canonico PL, Orsomando G, Cuzzocrea S, Genazzani AA, Galli U, Tron GC..  (2017)  Identification of Novel Triazole-Based Nicotinamide Phosphoribosyltransferase (NAMPT) Inhibitors Endowed with Antiproliferative and Antiinflammatory Activity.,  60  (5): [PMID:28165742] [10.1021/acs.jmedchem.6b01392]

Source

Source(1):

• Scientific Literature