ID: ALA504042
PubChem CID: 44559948
Max Phase: Preclinical
Molecular Formula: C92H153N23O24
Molecular Weight: 1965.37
Molecule Type: Small molecule
Associated Items:
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(C)(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(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)Cc1ccccc1
Standard InChI: InChI=1S/C92H153N23O24/c1-28-92(27,82(138)103-56(37-40-61(94)119)69(125)101-55(36-39-60(93)118)68(124)99-54(46-116)44-53-33-30-29-31-34-53)114-81(137)90(23,24)112-73(129)64(48(4)5)104-72(128)59-35-32-42-115(59)83(139)91(25,26)110-71(127)58(43-47(2)3)100-63(121)45-96-75(131)84(11,12)111-74(130)65(49(6)7)105-79(135)87(17,18)109-70(126)57(38-41-62(95)120)102-78(134)88(19,20)113-80(136)89(21,22)108-67(123)51(9)98-77(133)86(15,16)107-66(122)50(8)97-76(132)85(13,14)106-52(10)117/h29-31,33-34,47-51,54-59,64-65,116H,28,32,35-46H2,1-27H3,(H2,93,118)(H2,94,119)(H2,95,120)(H,96,131)(H,97,132)(H,98,133)(H,99,124)(H,100,121)(H,101,125)(H,102,134)(H,103,138)(H,104,128)(H,105,135)(H,106,117)(H,107,122)(H,108,123)(H,109,126)(H,110,127)(H,111,130)(H,112,129)(H,113,136)(H,114,137)/t50-,51-,54-,55-,56-,57-,58-,59-,64-,65-,92+/m0/s1
Standard InChI Key: HPOJZMVSPXDYJX-RDWGHJIBSA-N
Molfile:
RDKit 2D
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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: 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 |
| 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: 1965.37 | Molecular Weight (Monoisotopic): 1964.1459 | 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):