trans-(E)-N2-(4-Aminocyclohexyl)-N6-(3-chlorophenyl)-9-(3,7-dimethylocta-2,6-dien-1-yl)-9H-purine-2,6-diamine

ID: ALA4203120

Chembl Id: CHEMBL4203120

PubChem CID: 145976023

Max Phase: Preclinical

Molecular Formula: C27H36ClN7

Molecular Weight: 494.09

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)=CCC/C(C)=C/Cn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@H]3CC[C@H](N)CC3)nc21

Standard InChI:  InChI=1S/C27H36ClN7/c1-18(2)6-4-7-19(3)14-15-35-17-30-24-25(31-23-9-5-8-20(28)16-23)33-27(34-26(24)35)32-22-12-10-21(29)11-13-22/h5-6,8-9,14,16-17,21-22H,4,7,10-13,15,29H2,1-3H3,(H2,31,32,33,34)/b19-14+/t21-,22-

Standard InChI Key:  DUXJURNTMMHJSM-BBDMXXJHSA-N

Alternative Forms

1. Parent:

   

   ALA4203120

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 494.09

Molecular Weight (Monoisotopic): 493.2721

AlogP: 6.60

#Rotatable Bonds: 9

Polar Surface Area: 93.68

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.45

CX LogP: 6.04

CX LogD: 3.30

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.29

Np Likeness Score: -0.28

References

1. Malínková V, Řezníčková E, Jorda R, Gucký T, Kryštof V..  (2017)  Trisubstituted purine inhibitors of PDGFRα and their antileukemic activity in the human eosinophilic cell line EOL-1.,  25  (24): [PMID:29089259] [10.1016/j.bmc.2017.10.032]

Source

Source(1):

• Scientific Literature