8-cyclopentyl-6-(2-furyl)-2-(4-morpholinoanilino)pteridin-7-one

ID: ALA5221054

PubChem CID: 168298890

Max Phase: Preclinical

Molecular Formula: C25H26N6O3

Molecular Weight: 458.52

Names and Identifiers

Canonical SMILES:  O=c1c(-c2ccco2)nc2cnc(Nc3ccc(N4CCOCC4)cc3)nc2n1C1CCCC1

Standard InChI:  InChI=1S/C25H26N6O3/c32-24-22(21-6-3-13-34-21)28-20-16-26-25(29-23(20)31(24)19-4-1-2-5-19)27-17-7-9-18(10-8-17)30-11-14-33-15-12-30/h3,6-10,13,16,19H,1-2,4-5,11-12,14-15H2,(H,26,27,29)

Standard InChI Key:  VMFHRXHYPSPINH-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5221054

   ---

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: 458.52

Molecular Weight (Monoisotopic): 458.2066

AlogP: 4.14

#Rotatable Bonds: 5

Polar Surface Area: 98.31

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.29

CX LogP: 3.84

CX LogD: 3.84

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.48

Np Likeness Score: -1.49

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