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

ID: ALA216772

Chembl Id: CHEMBL216772

PubChem CID: 44314784

Max Phase: Preclinical

Molecular Formula: C68H98N14O21

Molecular Weight: 1447.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[C@@H](C)[C@H](NC(=O)[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)[C@H](C)NC(=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@@H](C)CC)C(=O)NCC(=O)O

Standard InChI:  InChI=1S/C68H98N14O21/c1-11-36(7)56(66(101)70-32-54(91)92)82-68(103)57(37(8)12-2)81-65(100)49(30-53(89)90)78-62(97)45(26-34(3)4)76-64(99)48(29-42-31-69-33-71-42)75-58(93)38(9)73-61(96)46(27-40-16-14-13-15-17-40)77-63(98)47(28-41-18-20-43(83)21-19-41)79-67(102)55(35(5)6)80-59(94)39(10)72-60(95)44(22-24-51(85)86)74-50(84)23-25-52(87)88/h13-21,31,33-39,44-49,55-57,83H,11-12,22-30,32H2,1-10H3,(H,69,71)(H,70,101)(H,72,95)(H,73,96)(H,74,84)(H,75,93)(H,76,99)(H,77,98)(H,78,97)(H,79,102)(H,80,94)(H,81,100)(H,82,103)(H,85,86)(H,87,88)(H,89,90)(H,91,92)/t36-,37+,38+,39+,44+,45+,46+,47+,48+,49+,55+,56+,57+/m1/s1

Standard InChI Key:  HOFHLVNYTOGMEY-BCELNCAISA-N

Alternative Forms

1. Parent:

   

   ALA216772

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

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: 1447.61

Molecular Weight (Monoisotopic): 1446.7031

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CX Basic pKa: ┄

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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