9-([1,1'-biphenyl]-4-ylmethyl)-2-((2,3-dihydro-1H-inden-5-yl)oxy)-N-(naphthalen-1-ylmethyl)-9H-purin-6-amine

ID: ALA3629305

Chembl Id: CHEMBL3629305

PubChem CID: 122194186

Max Phase: Preclinical

Molecular Formula: C38H31N5O

Molecular Weight: 573.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(-c2ccc(Cn3cnc4c(NCc5cccc6ccccc56)nc(Oc5ccc6c(c5)CCC6)nc43)cc2)cc1

Standard InChI:  InChI=1S/C38H31N5O/c1-2-8-27(9-3-1)29-18-16-26(17-19-29)24-43-25-40-35-36(39-23-32-14-7-12-30-10-4-5-15-34(30)32)41-38(42-37(35)43)44-33-21-20-28-11-6-13-31(28)22-33/h1-5,7-10,12,14-22,25H,6,11,13,23-24H2,(H,39,41,42)

Standard InChI Key:  ZTLZNVVVFKUZIG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3629305

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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: 573.70

Molecular Weight (Monoisotopic): 573.2529

AlogP: 8.59

#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: 2.85

CX LogP: 9.27

CX LogD: 9.27

Aromatic Rings: 7

Heavy Atoms: 44

QED Weighted: 0.20

Np Likeness Score: -0.87

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