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ID: ALA4763383
Max Phase: Preclinical
Molecular Formula: C32H42O8
Molecular Weight: 554.68
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(O)ccc12
Standard InChI: InChI=1S/C32H42O8/c1-20-27(10-5-4-7-21-8-6-9-22-15-23(34)11-12-26(21)22)40-32-18-28(20)38-30(36)17-25(19-33)37-29(35)16-24(39-32)13-14-31(32,2)3/h6,8-9,11-12,15,20,24-25,27-28,33-34H,4-5,7,10,13-14,16-19H2,1-3H3/t20-,24-,25-,27-,28+,32-/m1/s1
Standard InChI Key: HKRJMFZJHJZRJJ-ZCOUFJIGSA-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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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: 554.68 | Molecular Weight (Monoisotopic): 554.2880 | AlogP: 5.19 | #Rotatable Bonds: 6 |
| Polar Surface Area: 111.52 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.78 | CX Basic pKa: | CX LogP: 6.00 | CX LogD: 6.00 |
| Aromatic Rings: 2 | Heavy Atoms: 40 | QED Weighted: 0.37 | Np Likeness Score: 1.63 |
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):