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ID: ALA5189545
Max Phase: Preclinical
Molecular Formula: C36H52N4O8S
Molecular Weight: 700.90
Associated Items:
Representations
Canonical SMILES: COc1cc([C@H](CC=C(C)C)OCCCCCCCCOC(=O)CCCC[C@H]2SCC3NC(=O)NC32)c(OC)c2c1/C(=N/O)C=C/C2=N\O
Standard InChI: InChI=1S/C36H52N4O8S/c1-23(2)15-18-28(24-21-29(45-3)32-25(39-43)16-17-26(40-44)33(32)35(24)46-4)47-19-11-7-5-6-8-12-20-48-31(41)14-10-9-13-30-34-27(22-49-30)37-36(42)38-34/h15-17,21,27-28,30,34,43-44H,5-14,18-20,22H2,1-4H3,(H2,37,38,42)/b39-25+,40-26+/t27?,28-,30+,34?/m0/s1
Standard InChI Key: WFQHOLDGSUGEDH-IYRCPOPYSA-N
Associated Targets(Human)
K562 (73714 Activities)
MCF7 (126967 Activities)
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HCT-15 (51914 Activities)
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Fibroblast (163371 Activities)
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Molecule Features
| 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 |
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: 700.90 | Molecular Weight (Monoisotopic): 700.3506 | AlogP: 6.65 | #Rotatable Bonds: 20 |
| Polar Surface Area: 160.30 | Molecular Species: ACID | HBA: 11 | HBD: 4 |
| #RO5 Violations: 3 | HBA (Lipinski): 12 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 5.12 | CX Basic pKa: | CX LogP: 5.43 | CX LogD: 3.27 |
| Aromatic Rings: 1 | Heavy Atoms: 49 | QED Weighted: 0.03 | Np Likeness Score: 0.51 |
References
| 1. Valipour M.. (2022) Recent advances of antitumor shikonin/alkannin derivatives: A comprehensive overview focusing on structural classification, synthetic approaches, and mechanisms of action., 235 [PMID:35367708] [10.1016/j.ejmech.2022.114314] |
Source
Source(1):