benzyl (2S)-5-hydroxy-1-((S)-1-methoxy-3-phenylpropan-2-ylamino)-1-oxododecan-2-ylcarbamate

ID: ALA4560982

PubChem CID: 155558555

Max Phase: Preclinical

Molecular Formula: C30H44N2O5

Molecular Weight: 512.69

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCC(O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](COC)Cc1ccccc1

Standard InChI:  InChI=1S/C30H44N2O5/c1-3-4-5-6-13-18-27(33)19-20-28(32-30(35)37-22-25-16-11-8-12-17-25)29(34)31-26(23-36-2)21-24-14-9-7-10-15-24/h7-12,14-17,26-28,33H,3-6,13,18-23H2,1-2H3,(H,31,34)(H,32,35)/t26-,27?,28-/m0/s1

Standard InChI Key:  NMGWIUGWQXRWAJ-HSJPWVCISA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4560982

   ---

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: 512.69

Molecular Weight (Monoisotopic): 512.3250

AlogP: 5.16

#Rotatable Bonds: 18

Polar Surface Area: 96.89

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.53

CX Basic pKa: ┄

CX LogP: 5.72

CX LogD: 5.72

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.24

Np Likeness Score: 0.28

References

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

Source

Source(1):

• Patent Bioactivity Data