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

ID: ALA5218932

PubChem CID: 168299158

Max Phase: Preclinical

Molecular Formula: C25H32N8O2

Molecular Weight: 476.59

Names and Identifiers

Canonical SMILES:  CCN1CCN(c2ccc(Nc3ncc4nc(C(C)=O)c(=O)n(C5CCCC5)c4n3)c(N)c2)CC1

Standard InChI:  InChI=1S/C25H32N8O2/c1-3-31-10-12-32(13-11-31)18-8-9-20(19(26)14-18)29-25-27-15-21-23(30-25)33(17-6-4-5-7-17)24(35)22(28-21)16(2)34/h8-9,14-15,17H,3-7,10-13,26H2,1-2H3,(H,27,29,30)

Standard InChI Key:  SLHKRPJAPIWNCD-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5218932

   ---

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: 476.59

Molecular Weight (Monoisotopic): 476.2648

AlogP: 2.97

#Rotatable Bonds: 6

Polar Surface Area: 122.27

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.67

CX Basic pKa: 8.28

CX LogP: 3.01

CX LogD: 2.08

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.41

Np Likeness Score: -1.24

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