(S)-N1-(6-((R)-1-amino-3-mercapto-1-oxopropan-2-ylamino)-6-oxohexyl)-2-((S)-2-((S)-1-((6S,9S,12S,15S,25R)-1,25-diamino-9,15-dibenzyl-1-imino-12-isobutyl-26-mercapto-8,11,14,17,24-pentaoxo-2,7,10,13,16,23-hexaazahexacosanecarbonyl)pyrrolidine-2-carboxamido)-5-guanidinopentanamido)succinamide

ID: ALA3759408

Chembl Id: CHEMBL3759408

PubChem CID: 127025171

Max Phase: Preclinical

Molecular Formula: C63H101N19O12S2

Molecular Weight: 1380.76

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCNC(=O)[C@@H](N)CS)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(=O)NCCCCCC(=O)N[C@@H](CS)C(N)=O

Standard InChI:  InChI=1S/C63H101N19O12S2/c1-38(2)32-44(79-58(91)45(33-39-18-7-3-8-19-39)75-51(84)25-11-5-13-27-71-54(87)41(64)36-95)57(90)80-46(34-40-20-9-4-10-21-40)59(92)78-43(23-16-30-74-63(69)70)61(94)82-31-17-24-49(82)60(93)77-42(22-15-29-73-62(67)68)56(89)81-47(35-50(65)83)55(88)72-28-14-6-12-26-52(85)76-48(37-96)53(66)86/h3-4,7-10,18-21,38,41-49,95-96H,5-6,11-17,22-37,64H2,1-2H3,(H2,65,83)(H2,66,86)(H,71,87)(H,72,88)(H,75,84)(H,76,85)(H,77,93)(H,78,92)(H,79,91)(H,80,90)(H,81,89)(H4,67,68,73)(H4,69,70,74)/t41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1

Standard InChI Key:  FNLRHCKDWBNOEN-IAUAMBRNSA-N

Alternative Forms

1. Parent:

   

   ALA3759408

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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: 1380.76

Molecular Weight (Monoisotopic): 1379.7319

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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