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

ID: ALA4474075

PubChem CID: 134355766

Max Phase: Preclinical

Molecular Formula: C35H42N2O6

Molecular Weight: 586.73

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOc1ccc(CCC(=O)N2CCC(CC(=O)N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)OC)CC2)cc1

Standard InChI:  InChI=1S/C35H42N2O6/c1-3-42-30-14-9-26(10-15-30)13-18-34(39)37-21-19-28(20-22-37)24-33(38)36-32(35(40)41-2)23-27-11-16-31(17-12-27)43-25-29-7-5-4-6-8-29/h4-12,14-17,28,32H,3,13,18-25H2,1-2H3,(H,36,38)/t32-/m0/s1

Standard InChI Key:  QKPHMHGXXVLNMK-YTTGMZPUSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4474075

   ---

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: 586.73

Molecular Weight (Monoisotopic): 586.3043

AlogP: 5.13

#Rotatable Bonds: 14

Polar Surface Area: 94.17

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.25

CX Basic pKa: ┄

CX LogP: 4.99

CX LogD: 4.99

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.26

Np Likeness Score: -0.68

References

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

Source

Source(1):

• Patent Bioactivity Data