N-((S)-3-((S)-1-((S)-1-amino-4-methyl-1-oxopentan-2-ylamino)-1-oxo-3-phenylpropan-2-ylamino)-2-((S)-2-(2-aminoacetamido)-3-hydroxypropanamido)-3-oxopropyl)octanamide

ID: ALA4550281

Chembl Id: CHEMBL4550281

PubChem CID: 59271241

Max Phase: Preclinical

Molecular Formula: C31H51N7O7

Molecular Weight: 633.79

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C31H51N7O7/c1-4-5-6-7-11-14-26(40)34-18-24(38-31(45)25(19-39)35-27(41)17-32)30(44)37-23(16-21-12-9-8-10-13-21)29(43)36-22(28(33)42)15-20(2)3/h8-10,12-13,20,22-25,39H,4-7,11,14-19,32H2,1-3H3,(H2,33,42)(H,34,40)(H,35,41)(H,36,43)(H,37,44)(H,38,45)/t22-,23-,24-,25-/m0/s1

Standard InChI Key:  BYIRIYOZTXBPOM-QORCZRPOSA-N

Alternative Forms

1. Parent:

   

   ALA4550281

   H-Gly-Ser-Dap(octanoyl)(octanoyl)-Phe-Leu-NH2

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: 633.79

Molecular Weight (Monoisotopic): 633.3850

AlogP: -0.87

#Rotatable Bonds: 22

Polar Surface Area: 234.84

Molecular Species: NEUTRAL

HBA: 8

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.53

CX Basic pKa: 7.84

CX LogP: -0.65

CX LogD: -1.22

Aromatic Rings: 1

Heavy Atoms: 45

QED Weighted: 0.07

Np Likeness Score: 0.01

References

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

Source

Source(1):

• Patent Bioactivity Data