ID: ALA4561248

Max Phase: Preclinical

Molecular Formula: C28H29N5O3

Molecular Weight: 483.57

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(O)c1cccc(-c2ccccc2C(=O)NCCCCCCCn2cc(-c3cccnc3)nn2)c1

Standard InChI:  InChI=1S/C28H29N5O3/c34-27(25-14-5-4-13-24(25)21-10-8-11-22(18-21)28(35)36)30-16-6-2-1-3-7-17-33-20-26(31-32-33)23-12-9-15-29-19-23/h4-5,8-15,18-20H,1-3,6-7,16-17H2,(H,30,34)(H,35,36)

Standard InChI Key:  RISXIPGADPIRON-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: 483.57

Molecular Weight (Monoisotopic): 483.2270

AlogP: 5.09

#Rotatable Bonds: 12

Polar Surface Area: 110.00

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.73

CX Basic pKa: 4.34

CX LogP: 4.36

CX LogD: 1.78

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.27

Np Likeness Score: -1.28

References

1. Travelli C, Aprile S, Mattoteia D, Colombo G, Clemente N, Scanziani E, Terrazzino S, Alisi MA, Polenzani L, Grosa G, Genazzani AA, Tron GC, Galli U..  (2019)  Identification of potent triazolylpyridine nicotinamide phosphoribosyltransferase (NAMPT) inhibitors bearing a 1,2,3-triazole tail group.,  181  [PMID:31400709] [10.1016/j.ejmech.2019.111576]

Source

Source(1):

• Scientific Literature