ID: ALA4217665

Max Phase: Preclinical

Molecular Formula: C21H16ClN3O3S

Molecular Weight: 425.90

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NCc1ccc(S(=O)(=O)c2cccc(Cl)c2)cc1)c1cc2cnccc2[nH]1

Standard InChI:  InChI=1S/C21H16ClN3O3S/c22-16-2-1-3-18(11-16)29(27,28)17-6-4-14(5-7-17)12-24-21(26)20-10-15-13-23-9-8-19(15)25-20/h1-11,13,25H,12H2,(H,24,26)

Standard InChI Key:  ODNCSQIVLLBPSY-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: 425.90

Molecular Weight (Monoisotopic): 425.0601

AlogP: 3.98

#Rotatable Bonds: 5

Polar Surface Area: 91.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.60

CX Basic pKa: 7.98

CX LogP: 3.13

CX LogD: 2.59

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.51

Np Likeness Score: -1.74

References

1. Palacios DS, Meredith E, Kawanami T, Adams C, Chen X, Darsigny V, Geno E, Palermo M, Baird D, Boynton G, Busby SA, George EL, Guy C, Hewett J, Tierney L, Thigale S, Weihofen W, Wang L, White N, Yin M, Argikar UA..  (2018)  Structure based design of nicotinamide phosphoribosyltransferase (NAMPT) inhibitors from a phenotypic screen.,  28  (3): [PMID:29275937] [10.1016/j.bmcl.2017.12.037]

Source

Source(1):

• Scientific Literature