(R)-5-(5-(1-methyl-1H-pyrazol-4-yl)-4-(methylamino)pyrimidin-2-ylamino)-3-(piperidin-3-yloxy)picolinonitrile acetate

ID: ALA4577258

Chembl Id: CHEMBL4577258

PubChem CID: 155554194

Max Phase: Preclinical

Molecular Formula: C22H27N9O3

Molecular Weight: 405.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)O.CNc1nc(Nc2cnc(C#N)c(O[C@@H]3CCCNC3)c2)ncc1-c1cnn(C)c1

Standard InChI:  InChI=1S/C20H23N9O.C2H4O2/c1-22-19-16(13-8-26-29(2)12-13)11-25-20(28-19)27-14-6-18(17(7-21)24-9-14)30-15-4-3-5-23-10-15;1-2(3)4/h6,8-9,11-12,15,23H,3-5,10H2,1-2H3,(H2,22,25,27,28);1H3,(H,3,4)/t15-;/m1./s1

Standard InChI Key:  GZTCTVFBVJLJOM-XFULWGLBSA-N

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: 405.47

Molecular Weight (Monoisotopic): 405.2026

AlogP: 2.06

#Rotatable Bonds: 6

Polar Surface Area: 125.60

Molecular Species: BASE

HBA: 10

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.66

CX Basic pKa: 9.37

CX LogP: 0.76

CX LogD: -0.68

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.56

Np Likeness Score: -1.42

References

1. Tong L, Song P, Jiang K, Xu L, Jin T, Wang P, Hu X, Fang S, Gao A, Zhou Y, Liu T, Li J, Hu Y..  (2019)  Discovery of (R)-5-((5-(1-methyl-1H-pyrazol-4-yl)-4-(methylamino)pyrimidin-2-yl)amino)-3-(piperidin-3-yloxy)picolinonitrile, a novel CHK1 inhibitor for hematologic malignancies.,  173  [PMID:30986571] [10.1016/j.ejmech.2019.03.062]

Source

Source(1):

• Scientific Literature