ID: ALA499497
PubChem CID: 44559949
Max Phase: Preclinical
Molecular Formula: C83H140N20O21
Molecular Weight: 1754.15
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC[C@@](C)(NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(C)(C)NC(C)=O)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](CC(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](CO)Cc1ccccc1)C(C)C
Standard InChI: InChI=1S/C83H140N20O21/c1-25-83(24,102-73(122)80(18,19)96-61(110)47(8)87-63(112)55(43-105)95-82(22,23)94-48(9)106)74(123)92-52(34-36-58(85)108)64(113)97-77(12,13)71(120)93-60(46(6)7)68(117)100-76(10,11)69(118)86-41-59(109)89-53(38-44(2)3)65(114)99-81(20,21)75(124)103-37-29-32-56(103)67(116)90-54(39-45(4)5)66(115)98-79(16,17)72(121)101-78(14,15)70(119)91-51(33-35-57(84)107)62(111)88-50(42-104)40-49-30-27-26-28-31-49/h26-28,30-31,44-47,50-56,60,95,104-105H,25,29,32-43H2,1-24H3,(H2,84,107)(H2,85,108)(H,86,118)(H,87,112)(H,88,111)(H,89,109)(H,90,116)(H,91,119)(H,92,123)(H,93,120)(H,94,106)(H,96,110)(H,97,113)(H,98,115)(H,99,114)(H,100,117)(H,101,121)(H,102,122)/t47-,50-,51-,52-,53-,54-,55-,56-,60-,83+/m0/s1
Standard InChI Key: QSYBSAJIPJBGMY-FQZBPHJJSA-N
Molfile:
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M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 1754.15 | Molecular Weight (Monoisotopic): 1753.0502 | 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: ┄ |
| 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(1):