(2S,E)-methyl 2-(benzyloxycarbonylamino)-5-hydroxy-5-methylhept-3-enoate

ID: ALA4580041

Chembl Id: CHEMBL4580041

PubChem CID: 155565661

Max Phase: Preclinical

Molecular Formula: C17H23NO5

Molecular Weight: 321.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(C)(O)/C=C/[C@H](NC(=O)OCc1ccccc1)C(=O)OC

Standard InChI:  InChI=1S/C17H23NO5/c1-4-17(2,21)11-10-14(15(19)22-3)18-16(20)23-12-13-8-6-5-7-9-13/h5-11,14,21H,4,12H2,1-3H3,(H,18,20)/b11-10+/t14-,17?/m0/s1

Standard InChI Key:  REWHYTQTQVFOAZ-XSTCBLGQSA-N

Alternative Forms

1. Parent:

   

   ALA4580041

   ---

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: 321.37

Molecular Weight (Monoisotopic): 321.1576

AlogP: 2.17

#Rotatable Bonds: 7

Polar Surface Area: 84.86

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.29

CX Basic pKa: ┄

CX LogP: 2.43

CX LogD: 2.43

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.59

Np Likeness Score: 0.32

References

1.  (2012)  Small molecule inhibitors of ghrelin O-acyltransferase, 

Source

Source(1):

• Patent Bioactivity Data