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

ID: ALA4439905

Chembl Id: CHEMBL4439905

PubChem CID: 134355761

Max Phase: Preclinical

Molecular Formula: C33H36Cl2N2O5

Molecular Weight: 611.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CC1CCN(C(=O)CCc2ccc(Cl)c(Cl)c2)CC1

Standard InChI:  InChI=1S/C33H36Cl2N2O5/c1-41-33(40)30(20-24-7-11-27(12-8-24)42-22-26-5-3-2-4-6-26)36-31(38)21-25-15-17-37(18-16-25)32(39)14-10-23-9-13-28(34)29(35)19-23/h2-9,11-13,19,25,30H,10,14-18,20-22H2,1H3,(H,36,38)/t30-/m0/s1

Standard InChI Key:  PVMNTZBNKGVYJL-PMERELPUSA-N

Alternative Forms

1. Parent:

   

   ALA4439905

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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: 611.57

Molecular Weight (Monoisotopic): 610.2001

AlogP: 6.03

#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: 12.24

CX Basic pKa:

CX LogP: 6.00

CX LogD: 6.00

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.25

Np Likeness Score: -0.80

References

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

Source

Source(1):

• Patent Bioactivity Data