(S)-2-(9-(biphenyl-4-ylmethyl)-2-(2,3-dihydro-1H-inden-5-yloxy)-9H-purin-6-ylamino)butan-1-ol

ID: ALA3629425

Chembl Id: CHEMBL3629425

PubChem CID: 122194291

Max Phase: Preclinical

Molecular Formula: C31H31N5O2

Molecular Weight: 505.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[C@@H](CO)Nc1nc(Oc2ccc3c(c2)CCC3)nc2c1ncn2Cc1ccc(-c2ccccc2)cc1

Standard InChI:  InChI=1S/C31H31N5O2/c1-2-26(19-37)33-29-28-30(35-31(34-29)38-27-16-15-23-9-6-10-25(23)17-27)36(20-32-28)18-21-11-13-24(14-12-21)22-7-4-3-5-8-22/h3-5,7-8,11-17,20,26,37H,2,6,9-10,18-19H2,1H3,(H,33,34,35)/t26-/m0/s1

Standard InChI Key:  GAHXYVXGHVFCJJ-SANMLTNESA-N

Alternative Forms

1. Parent:

   

   ALA3629425

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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: 505.62

Molecular Weight (Monoisotopic): 505.2478

AlogP: 6.01

#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: 2.84

CX LogP: 6.80

CX LogD: 6.80

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.26

Np Likeness Score: -0.72

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