2-(benzo[d][1,3]dioxol-5-yloxy)-9-(biphenyl-4-ylmethyl)-N-phenethyl-9H-purin-6-amine

ID: ALA3629312

Chembl Id: CHEMBL3629312

PubChem CID: 122194193

Max Phase: Preclinical

Molecular Formula: C33H27N5O3

Molecular Weight: 541.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(CCNc2nc(Oc3ccc4c(c3)OCO4)nc3c2ncn3Cc2ccc(-c3ccccc3)cc2)cc1

Standard InChI:  InChI=1S/C33H27N5O3/c1-3-7-23(8-4-1)17-18-34-31-30-32(37-33(36-31)41-27-15-16-28-29(19-27)40-22-39-28)38(21-35-30)20-24-11-13-26(14-12-24)25-9-5-2-6-10-25/h1-16,19,21H,17-18,20,22H2,(H,34,36,37)

Standard InChI Key:  KNSOUFBVIIWZPR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3629312

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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: 541.61

Molecular Weight (Monoisotopic): 541.2114

AlogP: 6.72

#Rotatable Bonds: 9

Polar Surface Area: 83.32

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 2.88

CX LogP: 7.18

CX LogD: 7.18

Aromatic Rings: 6

Heavy Atoms: 41

QED Weighted: 0.22

Np Likeness Score: -0.69

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