(S)-methyl-2-(9-(biphenyl-4-ylmethyl)-2-(naphthalen-2-yloxy)-9H-purin-6-ylamino)-3-phenylpropanoate

ID: ALA3629430

Chembl Id: CHEMBL3629430

PubChem CID: 122194296

Max Phase: Preclinical

Molecular Formula: C39H33N5O3

Molecular Weight: 619.73

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)C[C@H](Cc1ccccc1)Nc1nc(Oc2ccc3ccccc3c2)nc2c1ncn2Cc1ccc(-c2ccccc2)cc1

Standard InChI:  InChI=1S/C39H33N5O3/c1-46-35(45)24-33(22-27-10-4-2-5-11-27)41-37-36-38(43-39(42-37)47-34-21-20-30-14-8-9-15-32(30)23-34)44(26-40-36)25-28-16-18-31(19-17-28)29-12-6-3-7-13-29/h2-21,23,26,33H,22,24-25H2,1H3,(H,41,42,43)/t33-/m0/s1

Standard InChI Key:  ANQTYUKZVJNJHA-XIFFEERXSA-N

Alternative Forms

1. Parent:

   

   ALA3629430

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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: 619.73

Molecular Weight (Monoisotopic): 619.2583

AlogP: 8.07

#Rotatable Bonds: 11

Polar Surface Area: 91.16

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: 2.80

CX LogP: 8.47

CX LogD: 8.47

Aromatic Rings: 7

Heavy Atoms: 47

QED Weighted: 0.15

Np Likeness Score: -0.57

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