Methyl-(S)-3-(4-(benzyloxy)phenyl)-2-(2-(1-(3-(m-tolyl)propanoyl)piperidin-4-yl)acetamido)propanoate

ID: ALA4572362

PubChem CID: 134355724

Max Phase: Preclinical

Molecular Formula: C34H40N2O5

Molecular Weight: 556.70

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CC1CCN(C(=O)CCc2cccc(C)c2)CC1

Standard InChI:  InChI=1S/C34H40N2O5/c1-25-7-6-10-26(21-25)13-16-33(38)36-19-17-28(18-20-36)23-32(37)35-31(34(39)40-2)22-27-11-14-30(15-12-27)41-24-29-8-4-3-5-9-29/h3-12,14-15,21,28,31H,13,16-20,22-24H2,1-2H3,(H,35,37)/t31-/m0/s1

Standard InChI Key:  BKPNGAWZVOYBDA-HKBQPEDESA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4572362

   ---

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: 556.70

Molecular Weight (Monoisotopic): 556.2937

AlogP: 5.04

#Rotatable Bonds: 12

Polar Surface Area: 84.94

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.25

CX Basic pKa: ┄

CX LogP: 5.30

CX LogD: 5.30

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.32

Np Likeness Score: -0.73

References

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

Source

Source(1):

• Patent Bioactivity Data