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

ID: ALA5218782

Chembl Id: CHEMBL5218782

PubChem CID: 168299155

Max Phase: Preclinical

Molecular Formula: C24H29N7O2

Molecular Weight: 447.54

Names and Identifiers

Canonical SMILES:  CC(=O)c1nc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n(C2CCCC2)c1=O

Standard InChI:  InChI=1S/C24H29N7O2/c1-16(32)21-23(33)31(19-5-3-4-6-19)22-20(27-21)15-25-24(28-22)26-17-7-9-18(10-8-17)30-13-11-29(2)12-14-30/h7-10,15,19H,3-6,11-14H2,1-2H3,(H,25,26,28)

Standard InChI Key:  CPKLUQZOENPOAC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5218782

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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: 447.54

Molecular Weight (Monoisotopic): 447.2383

AlogP: 3.00

#Rotatable Bonds: 5

Polar Surface Area: 96.25

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.96

CX LogP: 3.48

CX LogD: 2.82

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.60

Np Likeness Score: -1.19

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