2-[6-(3-Amino-4-chloro-phenylamino)-9-isopropyl-9H-purin-2-ylamino]-3-methyl-butan-1-ol

ID: ALA311354

Chembl Id: CHEMBL311354

Cas Number: 220792-60-9

PubChem CID: 12084812

Max Phase: Preclinical

Molecular Formula: C19H26ClN7O

Molecular Weight: 403.92

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)[C@H](CO)Nc1nc(Nc2ccc(Cl)c(N)c2)c2ncn(C(C)C)c2n1

Standard InChI:  InChI=1S/C19H26ClN7O/c1-10(2)15(8-28)24-19-25-17(23-12-5-6-13(20)14(21)7-12)16-18(26-19)27(9-22-16)11(3)4/h5-7,9-11,15,28H,8,21H2,1-4H3,(H2,23,24,25,26)/t15-/m0/s1

Standard InChI Key:  DHCJDXXRSBEGSO-HNNXBMFYSA-N

Alternative Forms

1. Parent:

   

   ALA311354

   2-[6-(3-Amino-4-chloro-phenylamino)-9-isopropyl-9H-purin-2-ylamino]-3-methyl-butan-1-ol

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: 403.92

Molecular Weight (Monoisotopic): 403.1887

AlogP: 3.82

#Rotatable Bonds: 7

Polar Surface Area: 113.91

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.97

CX LogP: 3.28

CX LogD: 3.28

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.44

Np Likeness Score: -0.96

References

1. Naumann T, Matter H..  (2002)  Structural classification of protein kinases using 3D molecular interaction field analysis of their ligand binding sites: target family landscapes.,  45  (12): [PMID:12036347] [10.1021/jm011002c]

2. Sharma S, Singh J, Ojha R, Singh H, Kaur M, Bedi PMS, Nepali K..  (2016)  Design strategies, structure activity relationship and mechanistic insights for purines as kinase inhibitors.,  112  [PMID:26907156] [10.1016/j.ejmech.2016.02.018]

Source

Source(1):

• Scientific Literature