(S)-2-((9-([1,1'-biphenyl]-4-ylmethyl)-2-morpholino-9H-purin-6-yl)amino)-3-phenylpropan-1-ol

ID: ALA3629304

Chembl Id: CHEMBL3629304

PubChem CID: 122194185

Max Phase: Preclinical

Molecular Formula: C31H32N6O2

Molecular Weight: 520.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  OC[C@H](Cc1ccccc1)Nc1nc(N2CCOCC2)nc2c1ncn2Cc1ccc(-c2ccccc2)cc1

Standard InChI:  InChI=1S/C31H32N6O2/c38-21-27(19-23-7-3-1-4-8-23)33-29-28-30(35-31(34-29)36-15-17-39-18-16-36)37(22-32-28)20-24-11-13-26(14-12-24)25-9-5-2-6-10-25/h1-14,22,27,38H,15-21H2,(H,33,34,35)/t27-/m0/s1

Standard InChI Key:  RWSSYFCBKQEYOW-MHZLTWQESA-N

Alternative Forms

1. Parent:

   

   ALA3629304

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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: 520.64

Molecular Weight (Monoisotopic): 520.2587

AlogP: 4.39

#Rotatable Bonds: 9

Polar Surface Area: 88.33

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.95

CX LogP: 5.32

CX LogD: 5.32

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.30

Np Likeness Score: -0.92

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