(S)-2-(9-(biphenyl-4-ylmethyl)-2-(naphthalen-2-yloxy)-9H-purin-6-ylamino)butan-1-ol

ID: ALA3629427

Chembl Id: CHEMBL3629427

PubChem CID: 122194293

Max Phase: Preclinical

Molecular Formula: C32H29N5O2

Molecular Weight: 515.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[C@@H](CO)Nc1nc(Oc2ccc3ccccc3c2)nc2c1ncn2Cc1ccc(-c2ccccc2)cc1

Standard InChI:  InChI=1S/C32H29N5O2/c1-2-27(20-38)34-30-29-31(36-32(35-30)39-28-17-16-24-10-6-7-11-26(24)18-28)37(21-33-29)19-22-12-14-25(15-13-22)23-8-4-3-5-9-23/h3-18,21,27,38H,2,19-20H2,1H3,(H,34,35,36)/t27-/m0/s1

Standard InChI Key:  ORNMJQCLSFLQCB-MHZLTWQESA-N

Alternative Forms

1. Parent:

   

   ALA3629427

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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: 515.62

Molecular Weight (Monoisotopic): 515.2321

AlogP: 6.67

#Rotatable Bonds: 9

Polar Surface Area: 85.09

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 2.83

CX LogP: 6.78

CX LogD: 6.78

Aromatic Rings: 6

Heavy Atoms: 39

QED Weighted: 0.22

Np Likeness Score: -0.67

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