Ac-Nig-Ala-Aib-Aib-Leu-Aib-Gln-Aib-Aib-Aib-Gln-Leu-Aib-Gln-Leu ol

ID: ALA413410

Chembl Id: CHEMBL413410

PubChem CID: 44327073

Max Phase: Preclinical

Molecular Formula: C77H128N18O19

Molecular Weight: 1609.98

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)N(CC(=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](CO)CC(C)C)C1Cc2ccccc2C1

Standard InChI:  InChI=1S/C77H128N18O19/c1-40(2)33-47(39-96)82-59(103)49(27-30-54(78)98)84-64(108)71(9,10)90-62(106)52(34-41(3)4)83-60(104)50(28-31-55(79)99)85-66(110)73(13,14)93-70(114)77(21,22)94-69(113)76(19,20)89-61(105)51(29-32-56(80)100)86-65(109)72(11,12)91-63(107)53(35-42(5)6)87-67(111)74(15,16)92-68(112)75(17,18)88-58(102)43(7)81-57(101)38-95(44(8)97)48-36-45-25-23-24-26-46(45)37-48/h23-26,40-43,47-53,96H,27-39H2,1-22H3,(H2,78,98)(H2,79,99)(H2,80,100)(H,81,101)(H,82,103)(H,83,104)(H,84,108)(H,85,110)(H,86,109)(H,87,111)(H,88,102)(H,89,105)(H,90,106)(H,91,107)(H,92,112)(H,93,114)(H,94,113)/t43-,47-,49-,50-,51-,52-,53-/m0/s1

Standard InChI Key:  IXEFDPXBTDVKRW-BHWSKHNQSA-N

Alternative Forms

1. Parent:

   

   ALA413410

   indan-2-yl-N(Ac)Gly-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: 1609.98

Molecular Weight (Monoisotopic): 1608.9603

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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