(6-((4-(Benzo[d][1,3]dioxol-5-yl)-5-fluoropyrimidin-2-yl)amino)pyridin-3-yl)(4-ethylpiperazin-1-yl)methanone

ID: ALA5200408

PubChem CID: 168290762

Max Phase: Preclinical

Molecular Formula: C23H23FN6O3

Molecular Weight: 450.47

Names and Identifiers

Canonical SMILES:  CCN1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5c(c4)OCO5)n3)nc2)CC1

Standard InChI:  InChI=1S/C23H23FN6O3/c1-2-29-7-9-30(10-8-29)22(31)16-4-6-20(25-12-16)27-23-26-13-17(24)21(28-23)15-3-5-18-19(11-15)33-14-32-18/h3-6,11-13H,2,7-10,14H2,1H3,(H,25,26,27,28)

Standard InChI Key:  AORLTNNDHWCLMA-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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 32 33  1  0
 33 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5200408

   ---

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: 450.47

Molecular Weight (Monoisotopic): 450.1816

AlogP: 2.93

#Rotatable Bonds: 5

Polar Surface Area: 92.71

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.63

CX Basic pKa: 7.04

CX LogP: 2.85

CX LogD: 2.69

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.63

Np Likeness Score: -1.51

References

1. Chen W, Ji M, Cheng H, Zheng M, Xia F, Min W, Yang H, Wang X, Wang L, Cao L, Yuan K, Yang P..  (2022)  Discovery, Optimization, and Evaluation of Selective CDK4/6 Inhibitors for the Treatment of Breast Cancer.,  65  (22.0): [PMID:36350721] [10.1021/acs.jmedchem.2c00947]

Source

Source(1):

• Scientific Literature