Methyl-(S)-2-(2-(1-benzoylpiperidin-4-yl)acetamido)-3-(4-(benzyloxy)phenyl)propanoate

ID: ALA4474871

PubChem CID: 134355683

Max Phase: Preclinical

Molecular Formula: C31H34N2O5

Molecular Weight: 514.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CC1CCN(C(=O)c2ccccc2)CC1

Standard InChI:  InChI=1S/C31H34N2O5/c1-37-31(36)28(20-23-12-14-27(15-13-23)38-22-25-8-4-2-5-9-25)32-29(34)21-24-16-18-33(19-17-24)30(35)26-10-6-3-7-11-26/h2-15,24,28H,16-22H2,1H3,(H,32,34)/t28-/m0/s1

Standard InChI Key:  DMWKVBQWFQZLBS-NDEPHWFRSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4474871

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 514.62

Molecular Weight (Monoisotopic): 514.2468

AlogP: 4.41

#Rotatable Bonds: 10

Polar Surface Area: 84.94

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.10

CX Basic pKa: ┄

CX LogP: 4.37

CX LogD: 4.37

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.41

Np Likeness Score: -0.77

References

1.  (2018)  Yap1 inhibitors that target the interaction of yap1 with oct4, 

Source

Source(1):

• Patent Bioactivity Data