4-(((trans)-4-(2-Methoxyethoxy)cyclohexyl)amino)-8-methyl-6-(thiazol-5-yl)quinolin-2(1H)-one

ID: ALA3426033

Chembl Id: CHEMBL3426033

PubChem CID: 118736855

Max Phase: Preclinical

Molecular Formula: C22H27N3O3S

Molecular Weight: 413.54

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C22H27N3O3S/c1-14-9-15(20-12-23-13-29-20)10-18-19(11-21(26)25-22(14)18)24-16-3-5-17(6-4-16)28-8-7-27-2/h9-13,16-17H,3-8H2,1-2H3,(H2,24,25,26)/t16-,17-

Standard InChI Key:  QGWDWRRZTVUVKB-QAQDUYKDSA-N

Alternative Forms

1. Parent:

   

   ALA3426033

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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

Calculated Properties

Molecular Weight: 413.54

Molecular Weight (Monoisotopic): 413.1773

AlogP: 4.35

#Rotatable Bonds: 7

Polar Surface Area: 76.24

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.31

CX Basic pKa: 2.85

CX LogP: 2.46

CX LogD: 2.46

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.56

Np Likeness Score: -0.66

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