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

ID: ALA412002

Chembl Id: CHEMBL412002

PubChem CID: 44314445

Max Phase: Preclinical

Molecular Formula: C70H99N15O21

Molecular Weight: 1486.65

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)CNC(=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/C70H99N15O21/c1-11-36(7)58(68(103)82-51(70(105)106)27-41-30-72-45-16-14-13-15-44(41)45)85-69(104)59(37(8)12-2)84-66(101)50(29-56(93)94)80-64(99)47(25-34(3)4)79-65(100)49(28-42-31-71-33-74-42)78-60(95)38(9)75-53(88)32-73-62(97)48(26-40-17-19-43(86)20-18-40)81-67(102)57(35(5)6)83-61(96)39(10)76-63(98)46(21-23-54(89)90)77-52(87)22-24-55(91)92/h13-20,30-31,33-39,46-51,57-59,72,86H,11-12,21-29,32H2,1-10H3,(H,71,74)(H,73,97)(H,75,88)(H,76,98)(H,77,87)(H,78,95)(H,79,100)(H,80,99)(H,81,102)(H,82,103)(H,83,96)(H,84,101)(H,85,104)(H,89,90)(H,91,92)(H,93,94)(H,105,106)/t36-,37-,38+,39-,46-,47-,48-,49-,50-,51-,57-,58-,59-/m0/s1

Standard InChI Key:  QUJJLVYASRPXIB-OPUGRIPDSA-N

Alternative Forms

1. Parent:

   

   ALA412002

   Suc-Glu-Ala-Val-Tyr-Gly-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: 1486.65

Molecular Weight (Monoisotopic): 1485.7140

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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