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

ID: ALA446015

PubChem CID: 44559947

Max Phase: Preclinical

Molecular Formula: C91H150N22O25

Molecular Weight: 1952.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[C@@](C)(NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(C)=O)C(C)C)C(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

Standard InChI:  InChI=1S/C91H150N22O25/c1-27-91(26,82(137)102-56(37-40-63(119)120)70(125)101-55(35-38-60(92)116)69(124)98-54(45-114)43-53-32-29-28-30-33-53)112-81(136)89(22,23)111-74(129)64(47(4)5)103-73(128)59-34-31-41-113(59)83(138)90(24,25)109-72(127)58(42-46(2)3)99-62(118)44-94-76(131)84(12,13)110-75(130)65(48(6)7)104-80(135)88(20,21)108-71(126)57(36-39-61(93)117)100-66(121)49(8)95-78(133)86(16,17)106-68(123)51(10)97-79(134)87(18,19)107-67(122)50(9)96-77(132)85(14,15)105-52(11)115/h28-30,32-33,46-51,54-59,64-65,114H,27,31,34-45H2,1-26H3,(H2,92,116)(H2,93,117)(H,94,131)(H,95,133)(H,96,132)(H,97,134)(H,98,124)(H,99,118)(H,100,121)(H,101,125)(H,102,137)(H,103,128)(H,104,135)(H,105,115)(H,106,123)(H,107,122)(H,108,126)(H,109,127)(H,110,130)(H,111,129)(H,112,136)(H,119,120)/t49-,50-,51-,54-,55-,56-,57-,58-,59-,64-,65-,91+/m0/s1

Standard InChI Key:  OIABSFKIOCSYOZ-NYPZJKLISA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA446015

   Ac-Aib-Ala-Aib-Ala-Aib-Ala-Gln-Aib-Val-Aib-Gly-Leu-Aib-Pro-Val-Aib-D-Iva-Glu-Gln-Phe-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: 1952.33

Molecular Weight (Monoisotopic): 1951.1142

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