(S)-N1-(6-((R)-1-amino-3-mercapto-1-oxopropan-2-ylamino)-6-oxohexyl)-2-((S)-2-((2S,3aS,7aS)-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)octahydro-1H-indole-2-carboxamido)-5-guanidinopentanamido)succinamide

ID: ALA3758417

Chembl Id: CHEMBL3758417

PubChem CID: 127025772

Max Phase: Preclinical

Molecular Formula: C67H107N19O12S2

Molecular Weight: 1434.85

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)N1[C@H](C(=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)C[C@@H]2CCCC[C@@H]21

Standard InChI:  InChI=1S/C67H107N19O12S2/c1-40(2)33-47(83-62(95)48(34-41-19-7-3-8-20-41)79-55(88)27-11-5-15-29-75-58(91)44(68)38-99)61(94)84-49(35-42-21-9-4-10-22-42)63(96)82-46(25-18-32-78-67(73)74)65(98)86-52-26-14-13-23-43(52)36-53(86)64(97)81-45(24-17-31-77-66(71)72)60(93)85-50(37-54(69)87)59(92)76-30-16-6-12-28-56(89)80-51(39-100)57(70)90/h3-4,7-10,19-22,40,43-53,99-100H,5-6,11-18,23-39,68H2,1-2H3,(H2,69,87)(H2,70,90)(H,75,91)(H,76,92)(H,79,88)(H,80,89)(H,81,97)(H,82,96)(H,83,95)(H,84,94)(H,85,93)(H4,71,72,77)(H4,73,74,78)/t43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-/m0/s1

Standard InChI Key:  WYWILZFAEKZNSS-ZOOWYRFPSA-N

Alternative Forms

1. Parent:

   

   ALA3758417

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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: 1434.85

Molecular Weight (Monoisotopic): 1433.7788

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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