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

ID: ALA5220823

Chembl Id: CHEMBL5220823

PubChem CID: 167312199

Max Phase: Preclinical

Molecular Formula: C25H31N7O2

Molecular Weight: 461.57

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H31N7O2/c1-3-30-12-14-31(15-13-30)19-10-8-18(9-11-19)27-25-26-16-21-23(29-25)32(20-6-4-5-7-20)24(34)22(28-21)17(2)33/h8-11,16,20H,3-7,12-15H2,1-2H3,(H,26,27,29)

Standard InChI Key:  JWXFZMDNUUBYBZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5220823

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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: 461.57

Molecular Weight (Monoisotopic): 461.2539

AlogP: 3.39

#Rotatable Bonds: 6

Polar Surface Area: 96.25

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: 3.84

CX LogD: 2.95

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.56

Np Likeness Score: -1.33

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