2-(3-((6-(cyclohexylmethoxy)-9H-purin-2-yl)amino)phenyl)-N-(3-(dimethylamino)propyl)acetamide

ID: ALA5283398

Chembl Id: CHEMBL5283398

Max Phase: Preclinical

Molecular Formula: C25H35N7O2

Molecular Weight: 465.60

Names and Identifiers

Canonical SMILES:  CN(C)CCCNC(=O)Cc1cccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)c1

Standard InChI:  InChI=1S/C25H35N7O2/c1-32(2)13-7-12-26-21(33)15-19-10-6-11-20(14-19)29-25-30-23-22(27-17-28-23)24(31-25)34-16-18-8-4-3-5-9-18/h6,10-11,14,17-18H,3-5,7-9,12-13,15-16H2,1-2H3,(H,26,33)(H2,27,28,29,30,31)

Standard InChI Key:  RDAXOPGNTONHMU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5283398

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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: 465.60

Molecular Weight (Monoisotopic): 465.2852

AlogP: 3.67

#Rotatable Bonds: 11

Polar Surface Area: 108.06

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.79

CX Basic pKa: 9.46

CX LogP: 2.75

CX LogD: 1.60

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.37

Np Likeness Score: -1.15

References

1. Wells CI, Kapadia NR, Couñago RM, Drewry DH..  (2018)  In depth analysis of kinase cross screening data to identify chemical starting points for inhibition of the Nek family of kinases.,  9  (1): [PMID:30108900] [10.1039/C7MD00510E]

Source

Source(1):

• Scientific Literature