Suc-Glu-Ala-Val-Tyr-Phe-Gly-His-Leu-Asp-lle-lle-Trp-COOH

ID: ALA407559

Chembl Id: CHEMBL407559

Max Phase: Preclinical

Molecular Formula: C76H103N15O21

Molecular Weight: 1562.74

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCC(=O)O)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC

Standard InChI:  InChI=1S/C76H103N15O21/c1-10-41(7)64(74(109)88-57(76(111)112)32-46-35-78-50-20-16-15-19-49(46)50)91-75(110)65(42(8)11-2)90-72(107)56(34-62(99)100)86-69(104)52(29-39(3)4)84-71(106)55(33-47-36-77-38-80-47)83-59(94)37-79-67(102)53(30-44-17-13-12-14-18-44)85-70(105)54(31-45-21-23-48(92)24-22-45)87-73(108)63(40(5)6)89-66(101)43(9)81-68(103)51(25-27-60(95)96)82-58(93)26-28-61(97)98/h12-24,35-36,38-43,51-57,63-65,78,92H,10-11,25-34,37H2,1-9H3,(H,77,80)(H,79,102)(H,81,103)(H,82,93)(H,83,94)(H,84,106)(H,85,105)(H,86,104)(H,87,108)(H,88,109)(H,89,101)(H,90,107)(H,91,110)(H,95,96)(H,97,98)(H,99,100)(H,111,112)/t41-,42-,43-,51-,52-,53-,54-,55-,56-,57-,63-,64-,65-/m0/s1

Standard InChI Key:  SEOZMPNXZVQBEG-DXGWLMACSA-N

Alternative Forms

1. Parent:

   

   ALA407559

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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: 1562.74

Molecular Weight (Monoisotopic): 1561.7453

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References

1. Fruh T, Saika H, Svensson L, Pitterna T, Sakaki J, Okada T, Urade Y, Oda K, Fujitani Y, Takimoto M, Yamamura T, Inui T, Makatani M, Umemura I, Teno N, Toh H, Hayakawa K, Murata T.  (1996)  IRL 2500: A potent ETB selective endothelin antagonist,  6  (19): [10.1016/0960-894X(96)00421-0]

Source

Source(1):

• Scientific Literature