ID: ALA357350
Chembl Id: CHEMBL357350
PubChem CID: 10003696
Max Phase: Preclinical
Molecular Formula: C23H26O7S
Molecular Weight: 446.52
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)OC[C@H]1Cc2cc(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21
Standard InChI: InChI=1S/C23H26O7S/c1-6-29-23(25)30-12-14-9-13-10-18(26-2)21(27-3)22(28-4)20(13)15-7-8-19(31-5)17(24)11-16(14)15/h7-8,10-11,14H,6,9,12H2,1-5H3/t14-/m1/s1
Standard InChI Key: GJDFITGUYGAUEY-CQSZACIVSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 446.52 | Molecular Weight (Monoisotopic): 446.1399 | AlogP: 4.27 | #Rotatable Bonds: 7 |
| Polar Surface Area: 80.29 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.86 | CX LogP: 3.67 | CX LogD: 3.67 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.46 | Np Likeness Score: 0.76 |
| 1. Sun L, McPhail AT, Hamel E, Lin CM, Hastie SB, Chang JJ, Lee KH.. (1993) Antitumor agents. 139. Synthesis and biological evaluation of thiocolchicine analogs 5,6-dihydro-6(S)-(acyloxy)- and 5,6-dihydro-6(S)-[(aroyloxy)methyl]-1,2,3-trimethoxy-9-(methylthio)-8H- cyclohepta[a]naphthalen-8-ones as novel cytotoxic and antimitotic agents., 36 (5): [PMID:8496935] [10.1021/jm00057a004] |
| 2. Gracheva IA,Shchegravina ES,Schmalz HG,Beletskaya IP,Fedorov AY. (2020) Colchicine Alkaloids and Synthetic Analogues: Current Progress and Perspectives., 63 (19.0): [PMID:32432867] [10.1021/acs.jmedchem.0c00222] |
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