(S)-methyl-2-(2-(benzo[d][1,3]dioxol-5-yloxy)-9-(biphenyl-4-ylmethyl)-9H-purin-6-ylamino)-3-phenylpropanoate

ID: ALA3629429

Chembl Id: CHEMBL3629429

PubChem CID: 122194295

Max Phase: Preclinical

Molecular Formula: C36H31N5O5

Molecular Weight: 613.67

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)C[C@H](Cc1ccccc1)Nc1nc(Oc2ccc3c(c2)OCO3)nc2c1ncn2Cc1ccc(-c2ccccc2)cc1

Standard InChI:  InChI=1S/C36H31N5O5/c1-43-32(42)19-28(18-24-8-4-2-5-9-24)38-34-33-35(40-36(39-34)46-29-16-17-30-31(20-29)45-23-44-30)41(22-37-33)21-25-12-14-27(15-13-25)26-10-6-3-7-11-26/h2-17,20,22,28H,18-19,21,23H2,1H3,(H,38,39,40)/t28-/m0/s1

Standard InChI Key:  CSAGDAGABJOFHV-NDEPHWFRSA-N

Alternative Forms

1. Parent:

   

   ALA3629429

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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: 613.67

Molecular Weight (Monoisotopic): 613.2325

AlogP: 6.65

#Rotatable Bonds: 11

Polar Surface Area: 109.62

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 2.80

CX LogP: 7.10

CX LogD: 7.10

Aromatic Rings: 6

Heavy Atoms: 46

QED Weighted: 0.16

Np Likeness Score: -0.50

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