Ac-2-Nal-Ala-Aib-Aib-Leu-Aib-Gln-Aib-Aib-Aib-Gln-Leu-Aib-Gln-Leu ol

ID: ALA410992

Chembl Id: CHEMBL410992

PubChem CID: 16150916

Max Phase: Preclinical

Molecular Formula: C79H128N18O19

Molecular Weight: 1634.00

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](Cc1ccc2ccccc2c1)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](CO)CC(C)C

Standard InChI:  InChI=1S/C79H128N18O19/c1-41(2)35-49(40-98)85-60(104)50(29-32-56(80)100)87-66(110)73(9,10)93-64(108)53(36-42(3)4)86-61(105)51(30-33-57(81)101)88-68(112)75(13,14)96-72(116)79(21,22)97-71(115)78(19,20)92-63(107)52(31-34-58(82)102)89-67(111)74(11,12)94-65(109)54(37-43(5)6)90-69(113)76(15,16)95-70(114)77(17,18)91-59(103)44(7)83-62(106)55(84-45(8)99)39-46-27-28-47-25-23-24-26-48(47)38-46/h23-28,38,41-44,49-55,98H,29-37,39-40H2,1-22H3,(H2,80,100)(H2,81,101)(H2,82,102)(H,83,106)(H,84,99)(H,85,104)(H,86,105)(H,87,110)(H,88,112)(H,89,111)(H,90,113)(H,91,103)(H,92,107)(H,93,108)(H,94,109)(H,95,114)(H,96,116)(H,97,115)/t44-,49-,50-,51-,52-,53-,54-,55-/m0/s1

Standard InChI Key:  BEHNCADOWCWBNI-VCBICAMJSA-N

Alternative Forms

1. Parent:

   

   ALA410992

   Ac-2Nal-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: 1634.00

Molecular Weight (Monoisotopic): 1632.9603

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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