Ac Aib Ala Aib Ala Aib Ala Gin Aib Val Aib Gly Leu Aib Pro Val Aib Aib Glu Gin Pheol

ID: ALA505338

PubChem CID: 16181289

Max Phase: Preclinical

Molecular Formula: C90H148N22O25

Molecular Weight: 1938.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)Cc1ccccc1)C(C)C)C(C)C

Standard InChI:  InChI=1S/C90H148N22O25/c1-45(2)41-57(71(126)108-90(25,26)82(137)112-40-30-33-58(112)72(127)102-63(46(3)4)73(128)110-89(23,24)81(136)111-88(21,22)79(134)101-55(36-39-62(118)119)69(124)100-54(34-37-59(91)115)68(123)97-53(44-113)42-52-31-28-27-29-32-52)98-61(117)43-93-75(130)83(11,12)109-74(129)64(47(5)6)103-80(135)87(19,20)107-70(125)56(35-38-60(92)116)99-65(120)48(7)94-77(132)85(15,16)105-67(122)50(9)96-78(133)86(17,18)106-66(121)49(8)95-76(131)84(13,14)104-51(10)114/h27-29,31-32,45-50,53-58,63-64,113H,30,33-44H2,1-26H3,(H2,91,115)(H2,92,116)(H,93,130)(H,94,132)(H,95,131)(H,96,133)(H,97,123)(H,98,117)(H,99,120)(H,100,124)(H,101,134)(H,102,127)(H,103,135)(H,104,114)(H,105,122)(H,106,121)(H,107,125)(H,108,126)(H,109,129)(H,110,128)(H,111,136)(H,118,119)/t48-,49-,50-,53-,54-,55-,56-,57-,58-,63-,64-/m0/s1

Standard InChI Key:  GCQLGPVQNVMFBI-WVFQXUQHSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA505338

   Ac-Aib-Ala-Aib-Ala-Aib-Ala-Gln-Aib-Val-Aib-Gly-Leu-Aib-Pro-Val-Aib-Aib-Glu-Gln-Phe-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: 1938.30

Molecular Weight (Monoisotopic): 1937.0986

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Leclerc G, Goulard C, Prigent Y, Bodo B, Wróblewski H, Rebuffat S..  (2001)  Sequences and antimycoplasmic properties of longibrachins LGB II and LGB III, two novel 20-residue peptaibols from Trichoderma longibrachiatum.,  64  (2): [PMID:11429993] [10.1021/np000240s]

Source

Source(1):

• Scientific Literature