Ac-Trp-Ala-Aib-Aib-Leu-Aib-Gln-Aib-Aib-Aib-Gln-Leu-Aib-Gln-Leu

ID: ALA410346

Chembl Id: CHEMBL410346

PubChem CID: 16151279

Max Phase: Preclinical

Molecular Formula: C77H125N19O20

Molecular Weight: 1636.96

Molecule Type: Protein

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)NC(C)(C)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](CC(C)C)C(=O)O

Standard InChI:  InChI=1S/C77H125N19O20/c1-38(2)33-49(61(106)92-71(9,10)64(110)86-47(28-31-54(79)99)58(103)85-52(63(108)109)35-40(5)6)84-57(102)46(27-30-53(78)98)87-66(112)73(13,14)95-70(116)77(21,22)96-69(115)76(19,20)91-60(105)48(29-32-55(80)100)88-65(111)72(11,12)93-62(107)50(34-39(3)4)89-67(113)74(15,16)94-68(114)75(17,18)90-56(101)41(7)82-59(104)51(83-42(8)97)36-43-37-81-45-26-24-23-25-44(43)45/h23-26,37-41,46-52,81H,27-36H2,1-22H3,(H2,78,98)(H2,79,99)(H2,80,100)(H,82,104)(H,83,97)(H,84,102)(H,85,103)(H,86,110)(H,87,112)(H,88,111)(H,89,113)(H,90,101)(H,91,105)(H,92,106)(H,93,107)(H,94,114)(H,95,116)(H,96,115)(H,108,109)/t41-,46-,47-,48-,49-,50-,51-,52-/m0/s1

Standard InChI Key:  MHVQVEQTCLUKPT-YALIKJMNSA-N

Alternative Forms

1. Parent:

   

   ALA410346

   Ac-Trp-Ala-Aib-Aib-Leu-Aib-Gln-Aib-Aib-Aib-Gln-Leu-Aib-Gln-Leu-OH

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1636.96

Molecular Weight (Monoisotopic): 1635.9348

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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