6-acetyl-8-cyclopentyl-2-[4-[4-(4-methylpiperazin-1-yl)-1-piperidyl]anilino]pteridin-7-one

ID: ALA5220597

PubChem CID: 168299875

Max Phase: Preclinical

Molecular Formula: C29H38N8O2

Molecular Weight: 530.68

Names and Identifiers

Canonical SMILES:  CC(=O)c1nc2cnc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3)nc2n(C2CCCC2)c1=O

Standard InChI:  InChI=1S/C29H38N8O2/c1-20(38)26-28(39)37(24-5-3-4-6-24)27-25(32-26)19-30-29(33-27)31-21-7-9-22(10-8-21)35-13-11-23(12-14-35)36-17-15-34(2)16-18-36/h7-10,19,23-24H,3-6,11-18H2,1-2H3,(H,30,31,33)

Standard InChI Key:  OJOXAEQFLONDRX-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5220597

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 530.68

Molecular Weight (Monoisotopic): 530.3118

AlogP: 3.46

#Rotatable Bonds: 6

Polar Surface Area: 99.49

Molecular Species: BASE

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.51

CX LogP: 3.51

CX LogD: 2.31

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.48

Np Likeness Score: -1.17

References

1. He H, Liu Q, Chen L, Wang J, Yuan Y, Li H, Qian X, Zhao Z, Chen Z..  (2022)  Design, synthesis and biological evaluation of pteridine-7(8H)-one derivatives as potent and selective CDK4/6 inhibitors.,  76  [PMID:36130661] [10.1016/j.bmcl.2022.128991]

Source

Source(1):

• Scientific Literature