1-Methyl-4-((tetrahydro-2H-pyran-4-yl)amino)-6-(thiazol-5-yl)quinolin-2(1H)-one

ID: ALA3426030

Chembl Id: CHEMBL3426030

PubChem CID: 118736852

Max Phase: Preclinical

Molecular Formula: C18H19N3O2S

Molecular Weight: 341.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c(=O)cc(NC2CCOCC2)c2cc(-c3cncs3)ccc21

Standard InChI:  InChI=1S/C18H19N3O2S/c1-21-16-3-2-12(17-10-19-11-24-17)8-14(16)15(9-18(21)22)20-13-4-6-23-7-5-13/h2-3,8-11,13,20H,4-7H2,1H3

Standard InChI Key:  YBWVXXAXRAVRND-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3426030

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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: 341.44

Molecular Weight (Monoisotopic): 341.1198

AlogP: 3.25

#Rotatable Bonds: 3

Polar Surface Area: 56.15

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.84

CX LogP: 0.77

CX LogD: 0.77

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.79

Np Likeness Score: -0.67

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