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

ID: ALA4586426

Chembl Id: CHEMBL4586426

PubChem CID: 71100495

Max Phase: Preclinical

Molecular Formula: C21H31NO5

Molecular Weight: 377.48

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C21H31NO5/c1-3-4-5-6-10-13-18(23)14-15-19(20(24)26-2)22-21(25)27-16-17-11-8-7-9-12-17/h7-9,11-12,14-15,18-19,23H,3-6,10,13,16H2,1-2H3,(H,22,25)/b15-14+/t18?,19-/m0/s1

Standard InChI Key:  XFTNIFNHLYNQCE-UIJVYQFXSA-N

Alternative Forms

1. Parent:

   

   ALA4586426

   methyl (E,2S)-5-hydroxy-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: 377.48

Molecular Weight (Monoisotopic): 377.2202

AlogP: 3.73

#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: 13.30

CX Basic pKa: ┄

CX LogP: 4.37

CX LogD: 4.37

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.33

Np Likeness Score: 0.58

References

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

Source

Source(1):

• Patent Bioactivity Data