9-(biphenyl-4-ylmethyl)-2-(3-methoxyphenoxy)-N-(naphthalen-1-ylmethyl)-9H-purin-6-amine

ID: ALA3629310

Chembl Id: CHEMBL3629310

PubChem CID: 122194191

Max Phase: Preclinical

Molecular Formula: C36H29N5O2

Molecular Weight: 563.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc(Oc2nc(NCc3cccc4ccccc34)c3ncn(Cc4ccc(-c5ccccc5)cc4)c3n2)c1

Standard InChI:  InChI=1S/C36H29N5O2/c1-42-30-14-8-15-31(21-30)43-36-39-34(37-22-29-13-7-12-28-11-5-6-16-32(28)29)33-35(40-36)41(24-38-33)23-25-17-19-27(20-18-25)26-9-3-2-4-10-26/h2-21,24H,22-23H2,1H3,(H,37,39,40)

Standard InChI Key:  FKSGLDJCLICWDO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3629310

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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: 563.66

Molecular Weight (Monoisotopic): 563.2321

AlogP: 8.11

#Rotatable Bonds: 9

Polar Surface Area: 74.09

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 2.84

CX LogP: 8.10

CX LogD: 8.10

Aromatic Rings: 7

Heavy Atoms: 43

QED Weighted: 0.19

Np Likeness Score: -0.88

References

1. Singh MK, Gao H, Sun W, Song Z, Schmalzigaug R, Premont RT, Zhang Q..  (2015)  Structure-activity relationship studies of QS11, a small molecule Wnt synergistic agonist.,  25  (21): [PMID:26152429] [10.1016/j.bmcl.2015.06.062]

Source

Source(1):

• Scientific Literature