H-Trp-Ala-Aib-Aib-Leu-Aib-Gln-Aib-Aib-Aib-Gln-Leu-Aib-Gln-Leu ol

ID: ALA436734

Chembl Id: CHEMBL436734

PubChem CID: 10975374

Max Phase: Preclinical

Molecular Formula: C75H125N19O18

Molecular Weight: 1580.94

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C75H125N19O18/c1-38(2)32-43(37-95)82-57(101)47(26-29-52(77)96)84-62(106)69(8,9)90-60(104)50(33-39(3)4)83-58(102)48(27-30-53(78)97)85-64(108)71(12,13)93-68(112)75(20,21)94-67(111)74(18,19)89-59(103)49(28-31-54(79)98)86-63(107)70(10,11)91-61(105)51(34-40(5)6)87-65(109)72(14,15)92-66(110)73(16,17)88-55(99)41(7)81-56(100)45(76)35-42-36-80-46-25-23-22-24-44(42)46/h22-25,36,38-41,43,45,47-51,80,95H,26-35,37,76H2,1-21H3,(H2,77,96)(H2,78,97)(H2,79,98)(H,81,100)(H,82,101)(H,83,102)(H,84,106)(H,85,108)(H,86,107)(H,87,109)(H,88,99)(H,89,103)(H,90,104)(H,91,105)(H,92,110)(H,93,112)(H,94,111)/t41-,43-,45-,47-,48-,49-,50-,51-/m0/s1

Standard InChI Key:  JGDVDNLQSSUYSR-IMSOLUFPSA-N

Alternative Forms

1. Parent:

   

   ALA436734

   H-Trp-Ala-Aib-Aib-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: 1580.94

Molecular Weight (Monoisotopic): 1579.9450

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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