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

ID: ALA3629307

Chembl Id: CHEMBL3629307

PubChem CID: 122194188

Max Phase: Preclinical

Molecular Formula: C39H29N5O

Molecular Weight: 583.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(-c2ccc(Cn3cnc4c(NCc5cccc6ccccc56)nc(Oc5ccc6ccccc6c5)nc43)cc2)cc1

Standard InChI:  InChI=1S/C39H29N5O/c1-2-9-28(10-3-1)30-19-17-27(18-20-30)25-44-26-41-36-37(40-24-33-15-8-14-31-12-6-7-16-35(31)33)42-39(43-38(36)44)45-34-22-21-29-11-4-5-13-32(29)23-34/h1-23,26H,24-25H2,(H,40,42,43)

Standard InChI Key:  SOZJAVQWYVMKII-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3629307

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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: 583.70

Molecular Weight (Monoisotopic): 583.2372

AlogP: 9.25

#Rotatable Bonds: 8

Polar Surface Area: 64.86

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 2.84

CX LogP: 9.25

CX LogD: 9.25

Aromatic Rings: 8

Heavy Atoms: 45

QED Weighted: 0.19

Np Likeness Score: -0.81

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