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

ID: ALA4461842

Chembl Id: CHEMBL4461842

PubChem CID: 134355649

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)CCCc2ccccc2)CC1

Standard InChI:  InChI=1S/C34H40N2O5/c1-40-34(39)31(23-27-15-17-30(18-16-27)41-25-29-11-6-3-7-12-29)35-32(37)24-28-19-21-36(22-20-28)33(38)14-8-13-26-9-4-2-5-10-26/h2-7,9-12,15-18,28,31H,8,13-14,19-25H2,1H3,(H,35,37)/t31-/m0/s1

Standard InChI Key:  ZACHENUWPPGTNT-HKBQPEDESA-N

Alternative Forms

1. Parent:

   

   ALA4461842

   ---

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: 5.12

#Rotatable Bonds: 13

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: 12.23

CX Basic pKa:

CX LogP: 5.23

CX LogD: 5.23

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.30

Np Likeness Score: -0.62

References

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

Source

Source(1):

• Patent Bioactivity Data