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

ID: ALA5221074

PubChem CID: 168298906

Max Phase: Preclinical

Molecular Formula: C25H31N7O3

Molecular Weight: 477.57

Names and Identifiers

Canonical SMILES:  COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2nc(C(C)=O)c(=O)n(C3CCCC3)c2n1

Standard InChI:  InChI=1S/C25H31N7O3/c1-16(33)22-24(34)32(17-6-4-5-7-17)23-20(27-22)15-26-25(29-23)28-19-9-8-18(14-21(19)35-3)31-12-10-30(2)11-13-31/h8-9,14-15,17H,4-7,10-13H2,1-3H3,(H,26,28,29)

Standard InChI Key:  XOXVIZNYGNMVCG-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5221074

   ---

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: 477.57

Molecular Weight (Monoisotopic): 477.2488

AlogP: 3.01

#Rotatable Bonds: 6

Polar Surface Area: 105.48

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.82

CX Basic pKa: 7.84

CX LogP: 3.32

CX LogD: 2.75

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.54

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