1-methyl-2-(2-(5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenylamino)pyrimidin-4-yl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4(5H)-one

ID: ALA1933582

Chembl Id: CHEMBL1933582

Cas Number: 1137825-76-3

PubChem CID: 25210579

Max Phase: Preclinical

Molecular Formula: C24H26F3N7O2

Molecular Weight: 501.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc5c(n4C)CCNC5=O)n3)c2)CC1

Standard InChI:  InChI=1S/C24H26F3N7O2/c1-32-9-11-34(12-10-32)15-3-4-21(36-24(25,26)27)18(13-15)31-23-29-7-5-17(30-23)20-14-16-19(33(20)2)6-8-28-22(16)35/h3-5,7,13-14H,6,8-12H2,1-2H3,(H,28,35)(H,29,30,31)

Standard InChI Key:  CYXABCVHENZAID-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1933582

   1-Methyl-2-(2-{[5-(4-Methylpiperazin-1-Yl)-2-(Trifluoromethoxy)phenyl]amino}pyrimidin-4-Yl)-1,5,6,7-Tetrahydro-4h-Pyrrolo[3,2-C]pyridin-4-One

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: 501.51

Molecular Weight (Monoisotopic): 501.2100

AlogP: 3.16

#Rotatable Bonds: 5

Polar Surface Area: 87.55

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.21

CX Basic pKa: 7.81

CX LogP: 3.62

CX LogD: 3.06

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.56

Np Likeness Score: -1.16

References

1. Caruso M, Valsasina B, Ballinari D, Bertrand J, Brasca MG, Caldarelli M, Cappella P, Fiorentini F, Gianellini LM, Scolaro A, Beria I..  (2012)  5-(2-amino-pyrimidin-4-yl)-1H-pyrrole and 2-(2-amino-pyrimidin-4-yl)-1,5,6,7-tetrahydro-pyrrolo[3,2-c]pyridin-4-one derivatives as new classes of selective and orally available Polo-like kinase 1 inhibitors.,  22  (1): [PMID:22154349] [10.1016/j.bmcl.2011.11.065]

Source

Source(1):

• Scientific Literature