(S)-3-(4-(Benzyloxy)phenyl)-2-(2-(1-(3-phenylpropanoyl)piperidin-4-yl)acetamido)propan-oic acid

ID: ALA4474533

Chembl Id: CHEMBL4474533

PubChem CID: 134349100

Max Phase: Preclinical

Molecular Formula: C32H36N2O5

Molecular Weight: 528.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CC1CCN(C(=O)CCc2ccccc2)CC1)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O

Standard InChI:  InChI=1S/C32H36N2O5/c35-30(22-26-17-19-34(20-18-26)31(36)16-13-24-7-3-1-4-8-24)33-29(32(37)38)21-25-11-14-28(15-12-25)39-23-27-9-5-2-6-10-27/h1-12,14-15,26,29H,13,16-23H2,(H,33,35)(H,37,38)/t29-/m0/s1

Standard InChI Key:  DQOARLAMFQDQNF-LJAQVGFWSA-N

Alternative Forms

1. Parent:

   

   ALA4474533

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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: 528.65

Molecular Weight (Monoisotopic): 528.2624

AlogP: 4.64

#Rotatable Bonds: 12

Polar Surface Area: 95.94

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.81

CX Basic pKa:

CX LogP: 4.64

CX LogD: 1.39

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.36

Np Likeness Score: -0.59

References

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

Source

Source(1):

• Patent Bioactivity Data