| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA327131
Max Phase: Preclinical
Molecular Formula: C34H52O8S
Molecular Weight: 620.85
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC[C@@]1(OCSC)CC[C@]2(CC[C@H](C)[C@@H](C/C=C(C)/C=C/[C@H](O)[C@@H](C)/C=C/C(=O)O)O2)O[C@H]1/C=C/C(C)=C/C(=O)O
Standard InChI: InChI=1S/C34H52O8S/c1-7-8-18-33(40-23-43-6)20-21-34(42-30(33)15-11-25(3)22-32(38)39)19-17-27(5)29(41-34)14-10-24(2)9-13-28(35)26(4)12-16-31(36)37/h9-13,15-16,22,26-30,35H,7-8,14,17-21,23H2,1-6H3,(H,36,37)(H,38,39)/b13-9+,15-11+,16-12+,24-10+,25-22+/t26-,27-,28-,29+,30-,33+,34-/m0/s1
Standard InChI Key: IMGPRJUHDGLGKL-GUAVJJNGSA-N
Associated Targets(Human)
Isoleucyl-tRNA synthetase 99 Activities
Associated Targets(non-human)
Isoleucyl-tRNA synthetase 30 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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NRK 373 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 620.85 | Molecular Weight (Monoisotopic): 620.3383 | AlogP: 7.06 | #Rotatable Bonds: 16 |
| Polar Surface Area: 122.52 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.97 | CX Basic pKa: | CX LogP: 7.02 | CX LogD: 1.19 |
| Aromatic Rings: 0 | Heavy Atoms: 43 | QED Weighted: 0.09 | Np Likeness Score: 1.71 |
References
| 1. Shimizu T, Usui T, Machida K, Furuya K, Osada H, Nakata T.. (2002) Chemical modification of reveromycin A and its biological activities., 12 (23): [PMID:12419362] [10.1016/s0960-894x(02)00782-5] |
| 2. Shimizu T, Usui T, Fujikura M, Kawatani M, Satoh T, Machida K, Kanoh N, Woo JT, Osada H, Sodeoka M.. (2008) Synthesis and biological activities of reveromycin A and spirofungin A derivatives., 18 (13): [PMID:18519164] [10.1016/j.bmcl.2008.05.054] |
Source
Source(1):