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

ID: ALA5221016

PubChem CID: 168298291

Max Phase: Preclinical

Molecular Formula: C26H33N7O3

Molecular Weight: 491.60

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H33N7O3/c1-3-31-10-12-32(13-11-31)20-8-9-21(18(14-20)16-34)29-26-27-15-22-24(30-26)33(19-6-4-5-7-19)25(36)23(28-22)17(2)35/h8-9,14-15,19,34H,3-7,10-13,16H2,1-2H3,(H,27,29,30)

Standard InChI Key:  DFMUHQAPDBQRFA-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5221016

   ---

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: 491.60

Molecular Weight (Monoisotopic): 491.2645

AlogP: 2.88

#Rotatable Bonds: 7

Polar Surface Area: 116.48

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.36

CX Basic pKa: 8.18

CX LogP: 3.07

CX LogD: 2.22

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.48

Np Likeness Score: -1.05

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