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

ID: ALA408012

Chembl Id: CHEMBL408012

PubChem CID: 10942280

Max Phase: Preclinical

Molecular Formula: C64H115N17O17

Molecular Weight: 1394.73

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)N

Standard InChI:  InChI=1S/C64H115N17O17/c1-32(2)28-36(31-82)69-46(87)37(22-25-42(66)83)71-51(92)58(8,9)77-49(90)40(29-33(3)4)70-47(88)38(23-26-43(67)84)72-53(94)60(12,13)80-57(98)64(20,21)81-56(97)63(18,19)76-48(89)39(24-27-44(68)85)73-52(93)59(10,11)78-50(91)41(30-34(5)6)74-54(95)61(14,15)79-55(96)62(16,17)75-45(86)35(7)65/h32-41,82H,22-31,65H2,1-21H3,(H2,66,83)(H2,67,84)(H2,68,85)(H,69,87)(H,70,88)(H,71,92)(H,72,94)(H,73,93)(H,74,95)(H,75,86)(H,76,89)(H,77,90)(H,78,91)(H,79,96)(H,80,98)(H,81,97)/t35-,36-,37-,38-,39-,40-,41-/m0/s1

Standard InChI Key:  AJQKJDJIGMTWRL-IFLLZMBLSA-N

Alternative Forms

1. Parent:

   

   ALA408012

   H-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: 1394.73

Molecular Weight (Monoisotopic): 1393.8657

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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