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

ID: ALA414745

Chembl Id: CHEMBL414745

PubChem CID: 16134540

Max Phase: Preclinical

Molecular Formula: C76H125N19O19

Molecular Weight: 1608.95

Molecule Type: Small molecule

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)N[C@@H](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/C76H125N19O19/c1-38(2)32-45(37-96)84-60(104)49(27-30-55(78)99)87-66(110)71(10,11)92-63(107)51(33-39(3)4)85-61(105)50(28-31-56(79)100)88-67(111)73(14,15)94-69(113)75(18,19)90-57(101)41(7)81-59(103)48(26-29-54(77)98)86-65(109)72(12,13)93-64(108)52(34-40(5)6)89-68(112)74(16,17)95-70(114)76(20,21)91-58(102)42(8)82-62(106)53(83-43(9)97)35-44-36-80-47-25-23-22-24-46(44)47/h22-25,36,38-42,45,48-53,80,96H,26-35,37H2,1-21H3,(H2,77,98)(H2,78,99)(H2,79,100)(H,81,103)(H,82,106)(H,83,97)(H,84,104)(H,85,105)(H,86,109)(H,87,110)(H,88,111)(H,89,112)(H,90,101)(H,91,102)(H,92,107)(H,93,108)(H,94,113)(H,95,114)/t41-,42-,45-,48-,49-,50-,51-,52-,53-/m0/s1

Standard InChI Key:  AAJHZGKOEKTXLF-KOMBNCDCSA-N

Alternative Forms

1. Parent:

   

   ALA414745

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

Molecule Features

Natural Product: Yes

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: 1608.95

Molecular Weight (Monoisotopic): 1607.9399

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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