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

ID: ALA5220201

PubChem CID: 168299857

Max Phase: Preclinical

Molecular Formula: C28H35N7O2

Molecular Weight: 501.64

Names and Identifiers

Canonical SMILES:  CC(=O)c1nc2cnc(Nc3ccc(N4CCN(C5CCCC5)CC4)cc3)nc2n(C2CCCC2)c1=O

Standard InChI:  InChI=1S/C28H35N7O2/c1-19(36)25-27(37)35(23-8-4-5-9-23)26-24(31-25)18-29-28(32-26)30-20-10-12-22(13-11-20)34-16-14-33(15-17-34)21-6-2-3-7-21/h10-13,18,21,23H,2-9,14-17H2,1H3,(H,29,30,32)

Standard InChI Key:  ZNTIUNUWTBBLGR-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5220201

   ---

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: 501.64

Molecular Weight (Monoisotopic): 501.2852

AlogP: 4.31

#Rotatable Bonds: 6

Polar Surface Area: 96.25

Molecular Species: BASE

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.95

CX LogP: 4.84

CX LogD: 3.28

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.50

Np Likeness Score: -1.12

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