(S)-2-((S)-4-amino-2-octanamido-4-oxobutanamido)-N1-((S)-4-methyl-1-oxopentan-2-yl)pentanediamide

ID: ALA209331

Chembl Id: CHEMBL209331

PubChem CID: 44413732

Max Phase: Preclinical

Molecular Formula: C23H41N5O6

Molecular Weight: 483.61

Molecule Type: Small molecule

Names and Identifiers

Synonyms: N-Octanoyl fellutamide | N-Octanoyl fellutamide|CHEMBL209331

Canonical SMILES:  CCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C=O)CC(C)C

Standard InChI:  InChI=1S/C23H41N5O6/c1-4-5-6-7-8-9-21(32)27-18(13-20(25)31)23(34)28-17(10-11-19(24)30)22(33)26-16(14-29)12-15(2)3/h14-18H,4-13H2,1-3H3,(H2,24,30)(H2,25,31)(H,26,33)(H,27,32)(H,28,34)/t16-,17-,18-/m0/s1

Standard InChI Key:  RQJSKBUCAIASQS-BZSNNMDCSA-N

Alternative Forms

1. Parent:

   

   ALA209331

   N-Octanoyl fellutamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 483.61

Molecular Weight (Monoisotopic): 483.3057

AlogP: 0.19

#Rotatable Bonds: 19

Polar Surface Area: 190.55

Molecular Species: NEUTRAL

HBA: 6

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.07

CX Basic pKa: ┄

CX LogP: -0.42

CX LogD: -0.42

Aromatic Rings: ┄

Heavy Atoms: 34

QED Weighted: 0.13

Np Likeness Score: 0.51

References

1. Schneekloth JS, Sanders JL, Hines J, Crews CM..  (2006)  Neurotrophic peptide aldehydes: solid phase synthesis of fellutamide B and a simplified analog.,  16  (14): [PMID:16697191] [10.1016/j.bmcl.2006.04.029]

Source

Source(1):

• Scientific Literature