SID85272484

ID: ALA1717082

Chembl Id: CHEMBL1717082

PubChem CID: 44246639

Max Phase: Preclinical

Molecular Formula: C28H32N6O2

Molecular Weight: 484.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c(CN2CCN(C(=O)Cn3cnc4c(OCc5ccccc5)ncnc43)CC2)c(C)c1

Standard InChI:  InChI=1S/C28H32N6O2/c1-20-13-21(2)24(22(3)14-20)15-32-9-11-33(12-10-32)25(35)16-34-19-31-26-27(34)29-18-30-28(26)36-17-23-7-5-4-6-8-23/h4-8,13-14,18-19H,9-12,15-17H2,1-3H3

Standard InChI Key:  OHXYGRXPONZZPF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1717082

   2-(6-Benzoxypurin-9-yl)-1-[4-(2,4,6-trimethylbenzyl)piperazino]ethanone

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: 484.60

Molecular Weight (Monoisotopic): 484.2587

AlogP: 3.67

#Rotatable Bonds: 7

Polar Surface Area: 76.38

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.37

CX LogP: 4.32

CX LogD: 4.03

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.40

Np Likeness Score: -1.31

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays