2-(6-((3-chlorophenyl)(methyl)amino)-9-isopropyl-9H-purin-2-ylamino)ethanol

ID: ALA519036

Chembl Id: CHEMBL519036

PubChem CID: 10428636

Max Phase: Preclinical

Molecular Formula: C17H21ClN6O

Molecular Weight: 360.85

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)n1cnc2c(N(C)c3cccc(Cl)c3)nc(NCCO)nc21

Standard InChI:  InChI=1S/C17H21ClN6O/c1-11(2)24-10-20-14-15(21-17(19-7-8-25)22-16(14)24)23(3)13-6-4-5-12(18)9-13/h4-6,9-11,25H,7-8H2,1-3H3,(H,19,21,22)

Standard InChI Key:  BMUXNLKQMJEFGS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA519036

   2-(6-((3-chlorophenyl)(methyl)amino)-9-isopropyl-9H-purin-2-ylamino)ethanol

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: 360.85

Molecular Weight (Monoisotopic): 360.1465

AlogP: 3.23

#Rotatable Bonds: 6

Polar Surface Area: 79.10

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.68

CX LogP: 3.02

CX LogD: 3.02

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.70

Np Likeness Score: -1.32

References

1. Gray NS, Wodicka L, Thunnissen AM, Norman TC, Kwon S, Espinoza FH, Morgan DO, Barnes G, LeClerc S, Meijer L, Kim SH, Lockhart DJ, Schultz PG..  (1998)  Exploiting chemical libraries, structure, and genomics in the search for kinase inhibitors.,  281  (5376): [PMID:9677190] [10.1126/science.281.5376.533]

Source

Source(1):

• Scientific Literature