Ac-Trp-Ala-Aib-Ac6c-Leu-Aib-Gln-Aib-Aib-Aib-Gln-Leu-Aib-Gln-Leu ol

ID: ALA409783

Chembl Id: CHEMBL409783

PubChem CID: 16157953

Max Phase: Preclinical

Molecular Formula: C80H131N19O19

Molecular Weight: 1663.04

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)NC1(C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)CC(C)C)CCCCC1

Standard InChI:  InChI=1S/C80H131N19O19/c1-42(2)36-48(41-100)87-61(106)51(28-31-57(81)102)89-67(112)74(9,10)95-65(110)54(37-43(3)4)88-62(107)52(29-32-58(82)103)90-69(114)76(13,14)97-71(116)79(19,20)98-70(115)77(15,16)94-64(109)53(30-33-59(83)104)91-68(113)75(11,12)96-66(111)55(38-44(5)6)92-73(118)80(34-24-21-25-35-80)99-72(117)78(17,18)93-60(105)45(7)85-63(108)56(86-46(8)101)39-47-40-84-50-27-23-22-26-49(47)50/h22-23,26-27,40,42-45,48,51-56,84,100H,21,24-25,28-39,41H2,1-20H3,(H2,81,102)(H2,82,103)(H2,83,104)(H,85,108)(H,86,101)(H,87,106)(H,88,107)(H,89,112)(H,90,114)(H,91,113)(H,92,118)(H,93,105)(H,94,109)(H,95,110)(H,96,111)(H,97,116)(H,98,115)(H,99,117)/t45-,48-,51-,52-,53-,54-,55-,56-/m0/s1

Standard InChI Key:  VTYDVPPKQKPFDH-MTTPNPSDSA-N

Alternative Forms

1. Parent:

   

   ALA409783

   Ac-Trp-Ala-Aib-Ac6c-Leu-Aib-Gln-Aib-Aib-Aib-Gln-Leu-Aib-Gln-Leu-ol

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: 1663.04

Molecular Weight (Monoisotopic): 1661.9869

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References

1. Nguyen HH, Imhof D, Kronen M, Schlegel B, Härtl A, Gräfe U, Gera L, Reissmann S..  (2002)  Synthesis and biological evaluation of analogues of the peptaibol ampullosporin A.,  45  (13): [PMID:12061880] [10.1021/jm0208018]

Source

Source(1):

• Scientific Literature