ID: ALA3426065

Max Phase: Preclinical

Molecular Formula: C21H24N4O2S

Molecular Weight: 396.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC(=O)[C@H]1CC[C@H](Nc2cc(=O)[nH]c3c(C)cc(-c4cncs4)cc23)CC1

Standard InChI:  InChI=1S/C21H24N4O2S/c1-12-7-14(18-10-23-11-28-18)8-16-17(9-19(26)25-20(12)16)24-15-5-3-13(4-6-15)21(27)22-2/h7-11,13,15H,3-6H2,1-2H3,(H,22,27)(H2,24,25,26)/t13-,15-

Standard InChI Key:  BVXZLOGAKHSZND-CTYIDZIISA-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: 396.52

Molecular Weight (Monoisotopic): 396.1620

AlogP: 3.68

#Rotatable Bonds: 4

Polar Surface Area: 86.88

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.31

CX Basic pKa: 2.84

CX LogP: 1.89

CX LogD: 1.89

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.63

Np Likeness Score: -0.95

References

1. Haffner CD, Becherer JD, Boros EE, Cadilla R, Carpenter T, Cowan D, Deaton DN, Guo Y, Harrington W, Henke BR, Jeune MR, Kaldor I, Milliken N, Petrov KG, Preugschat F, Schulte C, Shearer BG, Shearer T, Smalley TL, Stewart EL, Stuart JD, Ulrich JC..  (2015)  Discovery, Synthesis, and Biological Evaluation of Thiazoloquin(az)olin(on)es as Potent CD38 Inhibitors.,  58  (8): [PMID:25828863] [10.1021/jm502009h]

Source

Source(1):

• Scientific Literature