(S)-N1-(6-((R)-1-amino-3-mercapto-1-oxopropan-2-ylamino)-6-oxohexyl)-2-((S)-2-((R)-2-((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)-1,2,3,4-tetrahydroisoquinoline-3-carboxamido)-5-guanidinopentanamido)succinamide

ID: ALA3759626

Chembl Id: CHEMBL3759626

PubChem CID: 127026692

Max Phase: Preclinical

Molecular Formula: C68H103N19O12S2

Molecular Weight: 1442.83

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)N1Cc2ccccc2C[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/C68H103N19O12S2/c1-41(2)33-49(84-63(96)50(34-42-19-7-3-8-20-42)80-56(89)27-11-5-15-29-76-59(92)46(69)39-100)62(95)85-51(35-43-21-9-4-10-22-43)64(97)83-48(26-18-32-79-68(74)75)66(99)87-38-45-24-14-13-23-44(45)36-54(87)65(98)82-47(25-17-31-78-67(72)73)61(94)86-52(37-55(70)88)60(93)77-30-16-6-12-28-57(90)81-53(40-101)58(71)91/h3-4,7-10,13-14,19-24,41,46-54,100-101H,5-6,11-12,15-18,25-40,69H2,1-2H3,(H2,70,88)(H2,71,91)(H,76,92)(H,77,93)(H,80,89)(H,81,90)(H,82,98)(H,83,97)(H,84,96)(H,85,95)(H,86,94)(H4,72,73,78)(H4,74,75,79)/t46-,47-,48-,49-,50-,51-,52-,53-,54+/m0/s1

Standard InChI Key:  AZRXIOXWFWDJLM-VFTSCDHBSA-N

Alternative Forms

1. Parent:

   

   ALA3759626

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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: 1442.83

Molecular Weight (Monoisotopic): 1441.7475

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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