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

ID: ALA3629309

Chembl Id: CHEMBL3629309

PubChem CID: 122194190

Max Phase: Preclinical

Molecular Formula: C36H26F3N5O

Molecular Weight: 601.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1cccc(Oc2nc(NCc3cccc4ccccc34)c3ncn(Cc4ccc(-c5ccccc5)cc4)c3n2)c1

Standard InChI:  InChI=1S/C36H26F3N5O/c37-36(38,39)29-13-7-14-30(20-29)45-35-42-33(40-21-28-12-6-11-27-10-4-5-15-31(27)28)32-34(43-35)44(23-41-32)22-24-16-18-26(19-17-24)25-8-2-1-3-9-25/h1-20,23H,21-22H2,(H,40,42,43)

Standard InChI Key:  HQMKJGPEIBZWKQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3629309

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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: 601.63

Molecular Weight (Monoisotopic): 601.2089

AlogP: 9.12

#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: 9.14

CX LogD: 9.14

Aromatic Rings: 7

Heavy Atoms: 45

QED Weighted: 0.19

Np Likeness Score: -1.09

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