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

ID: ALA3629313

Chembl Id: CHEMBL3629313

PubChem CID: 122194194

Max Phase: Preclinical

Molecular Formula: C36H29N5O

Molecular Weight: 547.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(CCNc2nc(Oc3cccc4ccccc34)nc3c2ncn3Cc2ccc(-c3ccccc3)cc2)cc1

Standard InChI:  InChI=1S/C36H29N5O/c1-3-10-26(11-4-1)22-23-37-34-33-35(40-36(39-34)42-32-17-9-15-30-14-7-8-16-31(30)32)41(25-38-33)24-27-18-20-29(21-19-27)28-12-5-2-6-13-28/h1-21,25H,22-24H2,(H,37,39,40)

Standard InChI Key:  DMUZSNHYIQOGNN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3629313

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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: 547.66

Molecular Weight (Monoisotopic): 547.2372

AlogP: 8.14

#Rotatable Bonds: 9

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: 2.87

CX LogP: 8.55

CX LogD: 8.55

Aromatic Rings: 7

Heavy Atoms: 42

QED Weighted: 0.20

Np Likeness Score: -0.76

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