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

ID: ALA5219478

PubChem CID: 168299552

Max Phase: Preclinical

Molecular Formula: C27H31N7O2

Molecular Weight: 485.59

Names and Identifiers

Canonical SMILES:  CCN1CCN(c2ccc(Nc3ncc4nc(-c5ccco5)c(=O)n(C5CCCC5)c4n3)cc2)CC1

Standard InChI:  InChI=1S/C27H31N7O2/c1-2-32-13-15-33(16-14-32)20-11-9-19(10-12-20)29-27-28-18-22-25(31-27)34(21-6-3-4-7-21)26(35)24(30-22)23-8-5-17-36-23/h5,8-12,17-18,21H,2-4,6-7,13-16H2,1H3,(H,28,29,31)

Standard InChI Key:  QYSFRTVPLXILIJ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5219478

   ---

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: 485.59

Molecular Weight (Monoisotopic): 485.2539

AlogP: 4.45

#Rotatable Bonds: 6

Polar Surface Area: 92.32

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.23

CX LogP: 4.27

CX LogD: 3.38

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.43

Np Likeness Score: -1.50

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