4-((2-((1r,4r)-4-aminocyclohexylamino)-9-cyclopentyl-9H-purin-6-ylamino)methyl)-N-(4-(3-aminopropylamino)butyl)benzamide

ID: ALA5201965

Chembl Id: CHEMBL5201965

PubChem CID: 168292325

Max Phase: Preclinical

Molecular Formula: C31H48N10O

Molecular Weight: 576.79

Names and Identifiers

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

Standard InChI:  InChI=1S/C31H48N10O/c32-16-5-18-34-17-3-4-19-35-30(42)23-10-8-22(9-11-23)20-36-28-27-29(41(21-37-27)26-6-1-2-7-26)40-31(39-28)38-25-14-12-24(33)13-15-25/h8-11,21,24-26,34H,1-7,12-20,32-33H2,(H,35,42)(H2,36,38,39,40)/t24-,25-

Standard InChI Key:  KQCNFTQXQFIITD-SOAUALDESA-N

Alternative Forms

1. Parent:

   

   ALA5201965

   ---

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: 576.79

Molecular Weight (Monoisotopic): 576.4013

AlogP: 3.68

#Rotatable Bonds: 15

Polar Surface Area: 160.83

Molecular Species: BASE

HBA: 10

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa: 10.61

CX LogP: 2.08

CX LogD: -4.11

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.15

Np Likeness Score: -0.76

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