ID: ALA4065412

Max Phase: Preclinical

Molecular Formula: C29H25N7O2

Molecular Weight: 503.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ccccc1NC(=O)c1ccc(Cn2cc(-c3ccc(C(=O)NCc4cccnc4)cc3)nn2)cc1

Standard InChI:  InChI=1S/C29H25N7O2/c30-25-5-1-2-6-26(25)33-29(38)24-9-7-20(8-10-24)18-36-19-27(34-35-36)22-11-13-23(14-12-22)28(37)32-17-21-4-3-15-31-16-21/h1-16,19H,17-18,30H2,(H,32,37)(H,33,38)

Standard InChI Key:  LSGNVZAEAAZOEH-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: 503.57

Molecular Weight (Monoisotopic): 503.2070

AlogP: 4.15

#Rotatable Bonds: 8

Polar Surface Area: 127.82

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 4.83

CX LogP: 3.62

CX LogD: 3.62

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.27

Np Likeness Score: -1.65

References

1. Dong G, Chen W, Wang X, Yang X, Xu T, Wang P, Zhang W, Rao Y, Miao C, Sheng C..  (2017)  Small Molecule Inhibitors Simultaneously Targeting Cancer Metabolism and Epigenetics: Discovery of Novel Nicotinamide Phosphoribosyltransferase (NAMPT) and Histone Deacetylase (HDAC) Dual Inhibitors.,  60  (19): [PMID:28885834] [10.1021/acs.jmedchem.7b00467]

Source

Source(1):

• Scientific Literature