9-(biphenyl-4-ylmethyl)-2-(2,3-dihydro-1H-inden-5-yloxy)-N-phenethyl-9H-purin-6-amine

ID: ALA3629311

Chembl Id: CHEMBL3629311

PubChem CID: 122194192

Max Phase: Preclinical

Molecular Formula: C35H31N5O

Molecular Weight: 537.67

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(CCNc2nc(Oc3ccc4c(c3)CCC4)nc3c2ncn3Cc2ccc(-c3ccccc3)cc2)cc1

Standard InChI:  InChI=1S/C35H31N5O/c1-3-8-25(9-4-1)20-21-36-33-32-34(39-35(38-33)41-31-19-18-28-12-7-13-30(28)22-31)40(24-37-32)23-26-14-16-29(17-15-26)27-10-5-2-6-11-27/h1-6,8-11,14-19,22,24H,7,12-13,20-21,23H2,(H,36,38,39)

Standard InChI Key:  HNRWATOXQXLBMF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3629311

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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: 537.67

Molecular Weight (Monoisotopic): 537.2529

AlogP: 7.48

#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: 2.89

CX LogP: 8.57

CX LogD: 8.57

Aromatic Rings: 6

Heavy Atoms: 41

QED Weighted: 0.21

Np Likeness Score: -0.80

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