(2S)-5-hydroxy-2-(3-hydroxy-2,2-dimethylpropanamido)-N-((S)-1-methoxy-3-phenylpropan-2-yl)dodecanamide

ID: ALA4539330

Chembl Id: CHEMBL4539330

PubChem CID: 56592566

Max Phase: Preclinical

Molecular Formula: C27H46N2O5

Molecular Weight: 478.67

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C27H46N2O5/c1-5-6-7-8-12-15-23(31)16-17-24(29-26(33)27(2,3)20-30)25(32)28-22(19-34-4)18-21-13-10-9-11-14-21/h9-11,13-14,22-24,30-31H,5-8,12,15-20H2,1-4H3,(H,28,32)(H,29,33)/t22-,23?,24-/m0/s1

Standard InChI Key:  JJRNURYCCRPOKI-OTKIHZFJSA-N

Alternative Forms

1. Parent:

   

   ALA4539330

   (2S)-5-hydroxy-2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]-N-[(2S)-1-methoxy-3-phenylpropan-2-yl]dodecanamide

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: 478.67

Molecular Weight (Monoisotopic): 478.3407

AlogP: 3.37

#Rotatable Bonds: 18

Polar Surface Area: 107.89

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.85

CX Basic pKa: ┄

CX LogP: 3.89

CX LogD: 3.89

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.24

Np Likeness Score: 0.51

References

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

Source

Source(1):

• Patent Bioactivity Data