ID: ALA2419513

Max Phase: Preclinical

Molecular Formula: C21H17F3N4O3S

Molecular Weight: 462.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NCc1ccc(S(=O)(=O)c2cncc(C(F)(F)F)c2)cc1)N1Cc2ccncc2C1

Standard InChI:  InChI=1S/C21H17F3N4O3S/c22-21(23,24)17-7-19(11-26-10-17)32(30,31)18-3-1-14(2-4-18)8-27-20(29)28-12-15-5-6-25-9-16(15)13-28/h1-7,9-11H,8,12-13H2,(H,27,29)

Standard InChI Key:  QGGGMKABEQLQRC-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: 462.45

Molecular Weight (Monoisotopic): 462.0973

AlogP: 3.55

#Rotatable Bonds: 4

Polar Surface Area: 92.26

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.67

CX Basic pKa: 4.72

CX LogP: 1.90

CX LogD: 1.90

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.64

Np Likeness Score: -1.55

References

1. Dragovich PS, Bair KW, Baumeister T, Ho YC, Liederer BM, Liu X, Liu Y, O'Brien T, Oeh J, Sampath D, Skelton N, Wang L, Wang W, Wu H, Xiao Y, Yuen PW, Zak M, Zhang L, Zheng X..  (2013)  Identification of 2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-derived ureas as potent inhibitors of human nicotinamide phosphoribosyltransferase (NAMPT).,  23  (17): [PMID:23899614] [10.1016/j.bmcl.2013.06.090]

Source

Source(1):

• Scientific Literature