N-(4-aminobutyl)-4-((2-((1r,4r)-4-aminocyclohexylamino)-9-cyclopentyl-9H-purin-6-ylamino)methyl)benzamide

ID: ALA5205172

Chembl Id: CHEMBL5205172

PubChem CID: 163408840

Max Phase: Preclinical

Molecular Formula: C28H41N9O

Molecular Weight: 519.70

Names and Identifiers

Canonical SMILES:  NCCCCNC(=O)c1ccc(CNc2nc(N[C@H]3CC[C@H](N)CC3)nc3c2ncn3C2CCCC2)cc1

Standard InChI:  InChI=1S/C28H41N9O/c29-15-3-4-16-31-27(38)20-9-7-19(8-10-20)17-32-25-24-26(37(18-33-24)23-5-1-2-6-23)36-28(35-25)34-22-13-11-21(30)12-14-22/h7-10,18,21-23H,1-6,11-17,29-30H2,(H,31,38)(H2,32,34,35,36)/t21-,22-

Standard InChI Key:  LEPCIRKHMJHAPC-HZCBDIJESA-N

Alternative Forms

1. Parent:

   

   ALA5205172

   ---

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: 519.70

Molecular Weight (Monoisotopic): 519.3434

AlogP: 3.70

#Rotatable Bonds: 11

Polar Surface Area: 148.80

Molecular Species: BASE

HBA: 9

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 10.45

CX LogP: 2.39

CX LogD: -2.75

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.24

Np Likeness Score: -0.83

References

1. Vlková K, Gucký T, Peřina M, Řezníčková E, Kryštof V..  (2022)  Synthesis and biological activity evaluation of novel 2,6,9-trisubstituted purine conjugates as potential protein kinases inhibitors.,  60  [PMID:35124201] [10.1016/j.bmcl.2022.128603]

Source

Source(1):

• Scientific Literature