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

ID: ALA413604

Chembl Id: CHEMBL413604

PubChem CID: 44314444

Max Phase: Preclinical

Molecular Formula: C70H99N15O20

Molecular Weight: 1470.65

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)[C@@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=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/C70H99N15O20/c1-11-37(7)58(68(102)82-51(70(104)105)28-42-31-72-45-21-17-16-20-44(42)45)85-69(103)59(38(8)12-2)84-66(100)50(30-56(92)93)81-64(98)47(26-35(3)4)80-65(99)49(29-43-32-71-34-74-43)79-60(94)39(9)76-63(97)48(27-41-18-14-13-15-19-41)78-53(87)33-73-67(101)57(36(5)6)83-61(95)40(10)75-62(96)46(22-24-54(88)89)77-52(86)23-25-55(90)91/h13-21,31-32,34-40,46-51,57-59,72H,11-12,22-30,33H2,1-10H3,(H,71,74)(H,73,101)(H,75,96)(H,76,97)(H,77,86)(H,78,87)(H,79,94)(H,80,99)(H,81,98)(H,82,102)(H,83,95)(H,84,100)(H,85,103)(H,88,89)(H,90,91)(H,92,93)(H,104,105)/t37-,38-,39+,40-,46-,47-,48-,49-,50-,51-,57-,58-,59-/m0/s1

Standard InChI Key:  JRASILDVBXRULQ-JGTCQGJSSA-N

Alternative Forms

1. Parent:

   

   ALA413604

   Suc-Glu-Ala-Val-Gly-Phe-Ala-His-Leu-Asp-lle-lle-Trp-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: 1470.65

Molecular Weight (Monoisotopic): 1469.7191

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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