(S)-2-((S)-2-((S)-1-((6S,9S,12S,15S)-1-amino-9,15-dibenzyl-22-hexadecyl-1-imino-12-isobutyl-18,18-dimethyl-8,11,14,17,20,24-hexaoxo-2,7,10,13,16,19,22,25-octaazahentetracontanecarbonyl)pyrrolidine-2-carboxamido)-5-guanidinopentanamido)succinamide

ID: ALA3758845

Chembl Id: CHEMBL3758845

PubChem CID: 127027325

Max Phase: Preclinical

Molecular Formula: C85H146N18O11

Molecular Weight: 1596.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCCNC(=O)CN(CCCCCCCCCCCCCCCC)CC(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O

Standard InChI:  InChI=1S/C85H146N18O11/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-39-51-92-73(105)60-102(54-40-32-30-28-26-24-22-20-18-16-14-12-10-8-2)61-74(106)101-85(5,6)82(114)100-70(58-64-46-37-34-38-47-64)79(111)98-68(56-62(3)4)77(109)99-69(57-63-44-35-33-36-45-63)78(110)96-66(49-42-53-94-84(90)91)81(113)103-55-43-50-71(103)80(112)95-65(48-41-52-93-83(88)89)76(108)97-67(75(87)107)59-72(86)104/h33-38,44-47,62,65-71H,7-32,39-43,48-61H2,1-6H3,(H2,86,104)(H2,87,107)(H,92,105)(H,95,112)(H,96,110)(H,97,108)(H,98,111)(H,99,109)(H,100,114)(H,101,106)(H4,88,89,93)(H4,90,91,94)/t65-,66-,67-,68-,69-,70-,71-/m0/s1

Standard InChI Key:  JQNXGWPBDJPKJI-WGSYXVSUSA-N

Alternative Forms

1. Parent:

   

   ALA3758845

   ---

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: 1596.22

Molecular Weight (Monoisotopic): 1595.1418

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Micewicz ED, Bahattab OS, Willars GB, Waring AJ, Navab M, Whitelegge JP, McBride WH, Ruchala P..  (2015)  Small lipidated anti-obesity compounds derived from neuromedin U.,  101  [PMID:26204509] [10.1016/j.ejmech.2015.07.020]

Source

Source(1):

• Scientific Literature