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

ID: ALA5189978

Chembl Id: CHEMBL5189978

PubChem CID: 168281167

Max Phase: Preclinical

Molecular Formula: C30H46N10O

Molecular Weight: 562.77

Names and Identifiers

Canonical SMILES:  NCCCNCCCCNC(=O)c1ccc(Nc2nc(N[C@H]3CC[C@H](N)CC3)nc3c2ncn3C2CCCC2)cc1

Standard InChI:  InChI=1S/C30H46N10O/c31-16-5-18-33-17-3-4-19-34-29(41)21-8-12-23(13-9-21)36-27-26-28(40(20-35-26)25-6-1-2-7-25)39-30(38-27)37-24-14-10-22(32)11-15-24/h8-9,12-13,20,22,24-25,33H,1-7,10-11,14-19,31-32H2,(H,34,41)(H2,36,37,38,39)/t22-,24-

Standard InChI Key:  CPJULNXNBQMSHF-HCGLCNNCSA-N

Alternative Forms

1. Parent:

   

   ALA5189978

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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: 562.77

Molecular Weight (Monoisotopic): 562.3856

AlogP: 3.82

#Rotatable Bonds: 14

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: 13.83

CX Basic pKa: 10.61

CX LogP: 2.32

CX LogD: -3.86

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.16

Np Likeness Score: -0.81

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