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

ID: ALA3629426

Chembl Id: CHEMBL3629426

PubChem CID: 122194292

Max Phase: Preclinical

Molecular Formula: C29H27N5O4

Molecular Weight: 509.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[C@@H](CO)Nc1nc(Oc2ccc3c(c2)OCO3)nc2c1ncn2Cc1ccc(-c2ccccc2)cc1

Standard InChI:  InChI=1S/C29H27N5O4/c1-2-22(16-35)31-27-26-28(33-29(32-27)38-23-12-13-24-25(14-23)37-18-36-24)34(17-30-26)15-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h3-14,17,22,35H,2,15-16,18H2,1H3,(H,31,32,33)/t22-/m0/s1

Standard InChI Key:  BFBPUURXILEWJD-QFIPXVFZSA-N

Alternative Forms

1. Parent:

   

   ALA3629426

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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: 509.57

Molecular Weight (Monoisotopic): 509.2063

AlogP: 5.25

#Rotatable Bonds: 9

Polar Surface Area: 103.55

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 2.83

CX LogP: 5.42

CX LogD: 5.42

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.28

Np Likeness Score: -0.59

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