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

ID: ALA3629424

Chembl Id: CHEMBL3629424

PubChem CID: 122194290

Max Phase: Preclinical

Molecular Formula: C33H29N5O2

Molecular Weight: 527.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc(Oc2nc(NCCc3ccccc3)c3ncn(Cc4ccc(-c5ccccc5)cc4)c3n2)c1

Standard InChI:  InChI=1S/C33H29N5O2/c1-39-28-13-8-14-29(21-28)40-33-36-31(34-20-19-24-9-4-2-5-10-24)30-32(37-33)38(23-35-30)22-25-15-17-27(18-16-25)26-11-6-3-7-12-26/h2-18,21,23H,19-20,22H2,1H3,(H,34,36,37)

Standard InChI Key:  GYLFWKRIIRRGAN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3629424

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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: 527.63

Molecular Weight (Monoisotopic): 527.2321

AlogP: 7.00

#Rotatable Bonds: 10

Polar Surface Area: 74.09

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 2.88

CX LogP: 7.40

CX LogD: 7.40

Aromatic Rings: 6

Heavy Atoms: 40

QED Weighted: 0.21

Np Likeness Score: -0.82

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