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

ID: ALA3629308

Chembl Id: CHEMBL3629308

PubChem CID: 122194189

Max Phase: Preclinical

Molecular Formula: C39H29N5O

Molecular Weight: 583.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(-c2ccc(Cn3cnc4c(NCc5cccc6ccccc56)nc(Oc5cccc6ccccc56)nc43)cc2)cc1

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

Standard InChI Key:  YKASMAJHWXDFRX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3629308

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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: 2.82

CX LogP: 9.25

CX LogD: 9.25

Aromatic Rings: 8

Heavy Atoms: 45

QED Weighted: 0.19

Np Likeness Score: -0.78

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