(2R,E)-methyl 2-(benzyloxycarbonylamino)-5-hydroxy-5-methyldodec-3-enoate

ID: ALA4553581

Chembl Id: CHEMBL4553581

PubChem CID: 71100499

Max Phase: Preclinical

Molecular Formula: C22H33NO5

Molecular Weight: 391.51

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C22H33NO5/c1-4-5-6-7-11-15-22(2,26)16-14-19(20(24)27-3)23-21(25)28-17-18-12-9-8-10-13-18/h8-10,12-14,16,19,26H,4-7,11,15,17H2,1-3H3,(H,23,25)/b16-14+/t19-,22?/m1/s1

Standard InChI Key:  WODFTDUWTSIUTP-OLPVLWPKSA-N

Alternative Forms

1. Parent:

   

   ALA4553581

   methyl (E,2R)-5-hydroxy-5-methyl-2-(phenylmethoxycarbonylamino)dodec-3-enoate

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: 391.51

Molecular Weight (Monoisotopic): 391.2359

AlogP: 4.12

#Rotatable Bonds: 12

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: 13.33

CX Basic pKa: ┄

CX LogP: 4.65

CX LogD: 4.65

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.32

Np Likeness Score: 0.62

References

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

Source

Source(1):

• Patent Bioactivity Data