(S)-2-((S)-2-((S)-1-((3S,6S,12S)-1-((S)-2-acetyl-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl)-3-benzyl-12-(3-guanidinopropyl)-8-(4-hydroxyphenethyl)-6-isobutyl-1,4,7,10-tetraoxo-2,5,8,11-tetraazatridecane)pyrrolidine-2-carboxamido)-5-guanidinopentanamido)succinamide

ID: ALA4171236

Chembl Id: CHEMBL4171236

PubChem CID: 145950907

Max Phase: Preclinical

Molecular Formula: C58H82N16O12

Molecular Weight: 1195.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)N1Cc2cc(O)ccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N(CCc1ccc(O)cc1)CC(=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/C58H82N16O12/c1-33(2)26-45(71-52(82)44(27-36-10-5-4-6-11-36)70-54(84)47-29-37-17-20-40(77)28-38(37)31-74(47)34(3)75)55(85)72(25-21-35-15-18-39(76)19-16-35)32-49(79)67-42(13-8-23-66-58(63)64)56(86)73-24-9-14-46(73)53(83)68-41(12-7-22-65-57(61)62)51(81)69-43(50(60)80)30-48(59)78/h4-6,10-11,15-20,28,33,41-47,76-77H,7-9,12-14,21-27,29-32H2,1-3H3,(H2,59,78)(H2,60,80)(H,67,79)(H,68,83)(H,69,81)(H,70,84)(H,71,82)(H4,61,62,65)(H4,63,64,66)/t41-,42-,43-,44-,45-,46-,47-/m0/s1

Standard InChI Key:  CVXCVMZDGLAOMN-DRODSASKSA-N

Alternative Forms

1. Parent:

   

   ALA4171236

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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: 1195.39

Molecular Weight (Monoisotopic): 1194.6298

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References

1. De Prins A, Martin C, Van Wanseele Y, Tömböly C, Tourwé D, Caveliers V, Holst B, Van Eeckhaut A, Rosenkilde MM, Smolders I, Ballet S..  (2018)  Synthesis and in Vitro Evaluation of Stabilized and Selective Neuromedin U-1 Receptor Agonists.,  9  (5): [PMID:29795766] [10.1021/acsmedchemlett.8b00105]

Source

Source(1):

• Scientific Literature