(R)-1-(2-(pyridin-4-yl)thiazol-4-yl)-3-(6-(pyrrolidin-2-ylmethoxy)pyridin-2-yl)urea

ID: ALA4452422

Chembl Id: CHEMBL4452422

PubChem CID: 9952613

Max Phase: Preclinical

Molecular Formula: C19H20N6O2S

Molecular Weight: 396.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1cccc(OC[C@H]2CCCN2)n1)Nc1csc(-c2ccncc2)n1

Standard InChI:  InChI=1S/C19H20N6O2S/c26-19(25-16-12-28-18(23-16)13-6-9-20-10-7-13)24-15-4-1-5-17(22-15)27-11-14-3-2-8-21-14/h1,4-7,9-10,12,14,21H,2-3,8,11H2,(H2,22,24,25,26)/t14-/m1/s1

Standard InChI Key:  KJAMWKJQNWQDRV-CQSZACIVSA-N

Alternative Forms

1. Parent:

   

   ALA4452422

   1-(2-pyridin-4-yl-1,3-thiazol-4-yl)-3-[6-[[(2R)-pyrrolidin-2-yl]methoxy]pyridin-2-yl]urea

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 396.48

Molecular Weight (Monoisotopic): 396.1368

AlogP: 3.37

#Rotatable Bonds: 6

Polar Surface Area: 101.06

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.94

CX Basic pKa: 10.41

CX LogP: 1.66

CX LogD: 1.06

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.59

Np Likeness Score: -1.24

References

1. Tadesse S, Caldon EC, Tilley W, Wang S..  (2019)  Cyclin-Dependent Kinase 2 Inhibitors in Cancer Therapy: An Update.,  62  (9): [PMID:30543440] [10.1021/acs.jmedchem.8b01469]

Source

Source(1):

• Scientific Literature