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

ID: ALA3629423

Chembl Id: CHEMBL3629423

PubChem CID: 122194289

Max Phase: Preclinical

Molecular Formula: C33H26F3N5O

Molecular Weight: 565.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1cccc(Oc2nc(NCCc3ccccc3)c3ncn(Cc4ccc(-c5ccccc5)cc4)c3n2)c1

Standard InChI:  InChI=1S/C33H26F3N5O/c34-33(35,36)27-12-7-13-28(20-27)42-32-39-30(37-19-18-23-8-3-1-4-9-23)29-31(40-32)41(22-38-29)21-24-14-16-26(17-15-24)25-10-5-2-6-11-25/h1-17,20,22H,18-19,21H2,(H,37,39,40)

Standard InChI Key:  ZXEFUJBNLKSOSM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3629423

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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: 565.60

Molecular Weight (Monoisotopic): 565.2089

AlogP: 8.01

#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: 2.88

CX LogP: 8.44

CX LogD: 8.44

Aromatic Rings: 6

Heavy Atoms: 42

QED Weighted: 0.19

Np Likeness Score: -1.05

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