| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Gageopeptide A
ID: ALA5275286
Chembl Id: CHEMBL5275286
Max Phase: Preclinical
Molecular Formula: C37H68N4O9
Molecular Weight: 712.97
Associated Items:
Names and Identifiers
Canonical SMILES: CCC(C)CCCCCCC[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O
Standard InChI: InChI=1S/C37H68N4O9/c1-9-26(8)15-13-11-10-12-14-16-27(42)22-32(43)38-29(19-23(2)3)35(47)39-28(17-18-33(44)45)34(46)40-30(20-24(4)5)36(48)41-31(37(49)50)21-25(6)7/h23-31,42H,9-22H2,1-8H3,(H,38,43)(H,39,47)(H,40,46)(H,41,48)(H,44,45)(H,49,50)/t26?,27-,28+,29+,30+,31+/m1/s1
Standard InChI Key: CTFOSVADXQTVMM-REVKYEQOSA-N
Alternative Forms
Associated Targets(non-human)
Rhizoctonia solani (2251 Activities)
Phytophthora capsici (336 Activities)
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Botrytis cinerea (4183 Activities)
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Colletotrichum acutatum (300 Activities)
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Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
| Molecular Weight: 712.97 | Molecular Weight (Monoisotopic): 712.4986 | AlogP: 4.54 | #Rotatable Bonds: 28 |
| Polar Surface Area: 211.23 | Molecular Species: ACID | HBA: 7 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.67 | CX Basic pKa: | CX LogP: 5.24 | CX LogD: -1.10 |
| Aromatic Rings: 0 | Heavy Atoms: 50 | QED Weighted: 0.06 | Np Likeness Score: 0.49 |
References
| 1. El-Hossary EM, Cheng C, Hamed MM, Hamed MM, El-Sayed Hamed AN, Ohlsen K, Hentschel U, Abdelmohsen UR.. (2017) Antifungal potential of marine natural products., 126 [PMID:27936443] [10.1016/j.ejmech.2016.11.022] |
Source
Source(1):