ID: ALA5290045
Max Phase: Preclinical
Molecular Formula: C47H62N8O15
Molecular Weight: 979.05
Associated Items:
Canonical SMILES: COc1ccc(/C=C/CCCC[C@H](C)[C@H](O)[C@@H](O)[C@H]2NC(=O)C[C@@H](O)CNC(=O)CNC(=O)[C@@H](Cc3c(C(=O)O)[nH]c4ccccc34)NC(=O)CN(C)C(=O)C[C@H]3NC(=O)[C@H](O)[C@H]3NC(=O)[C@H]2O)cc1
Standard InChI: InChI=1S/C47H62N8O15/c1-24(10-6-4-5-7-11-25-14-16-27(70-3)17-15-25)40(61)41(62)39-43(64)46(67)54-38-31(52-45(66)42(38)63)20-36(60)55(2)23-35(59)50-32(19-29-28-12-8-9-13-30(28)51-37(29)47(68)69)44(65)49-22-34(58)48-21-26(56)18-33(57)53-39/h7-9,11-17,24,26,31-32,38-43,51,56,61-64H,4-6,10,18-23H2,1-3H3,(H,48,58)(H,49,65)(H,50,59)(H,52,66)(H,53,57)(H,54,67)(H,68,69)/b11-7+/t24-,26+,31+,32+,38-,39+,40-,41-,42+,43-/m0/s1
Standard InChI Key: DRBDHIRLTHJHQY-NCCIVEADSA-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 |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 979.05 | Molecular Weight (Monoisotopic): 978.4335 | AlogP: -2.43 | #Rotatable Bonds: 13 |
| Polar Surface Area: 358.38 | Molecular Species: ZWITTERION | HBA: 14 | HBD: 13 |
| #RO5 Violations: 3 | HBA (Lipinski): 23 | HBD (Lipinski): 13 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.58 | CX Basic pKa: 23.11 | CX LogP: -3.37 | CX LogD: -6.72 |
| Aromatic Rings: 3 | Heavy Atoms: 70 | QED Weighted: 0.08 | Np Likeness Score: 0.81 |
| 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(1):