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ID: ALA4755092
Max Phase: Preclinical
Molecular Formula: C39H48O8
Molecular Weight: 644.81
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@H]1[C@@H]2C[C@@]3(O[C@H](CCC3(C)C)CC(=O)O[C@@H](CO)CC(=O)O2)O[C@@H]1CCCCc1cccc2cc(OCc3ccccc3)ccc12
Standard InChI: InChI=1S/C39H48O8/c1-26-34(15-8-7-12-28-13-9-14-29-20-30(16-17-33(28)29)43-25-27-10-5-4-6-11-27)47-39-23-35(26)45-37(42)22-32(24-40)44-36(41)21-31(46-39)18-19-38(39,2)3/h4-6,9-11,13-14,16-17,20,26,31-32,34-35,40H,7-8,12,15,18-19,21-25H2,1-3H3/t26-,31-,32-,34-,35+,39-/m1/s1
Standard InChI Key: NYJMTSCGSQKTJV-VLGTXWHFSA-N
Associated Targets(Human)
MDA-MB-231 (73002 Activities)
SF-295 (48000 Activities)
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HCC 2998 (41480 Activities)
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NCI-H460 (60772 Activities)
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A549 (127892 Activities)
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LOX IMVI (44321 Activities)
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St-4 (163 Activities)
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MKN-45 (2102 Activities)
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Associated Targets(non-human)
Prkca Protein kinase C alpha (292 Activities)
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Prkcd Protein kinase C delta (192 Activities)
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Ear (1 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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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Properties
| Molecular Weight: 644.81 | Molecular Weight (Monoisotopic): 644.3349 | AlogP: 7.07 | #Rotatable Bonds: 9 |
| Polar Surface Area: 100.52 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 7.87 | CX LogD: 7.87 |
| Aromatic Rings: 3 | Heavy Atoms: 47 | QED Weighted: 0.20 | Np Likeness Score: 1.10 |
References
| 1. Kobayashi T,Yanagita RC,Irie K. (2020) Synthesis and biological activities of simplified aplysiatoxin analogs focused on the CH/π interaction., 30 (24): [PMID:33130291] [10.1016/j.bmcl.2020.127657] |
Source
Source(1):