ID: ALA215254
Chembl Id: CHEMBL215254
PubChem CID: 318797
Max Phase: Preclinical
Molecular Formula: C19H18O4
Molecular Weight: 310.35
Molecule Type: Small molecule
Associated Items:
Synonyms: Tanshinone IIB | Tanshinone II-b|CHEMBL215254|SCHEMBL11945767|XDUXBBDRILEIEZ-UHFFFAOYSA-N|BDBM50391429|AKOS032948555|B0005-170092|6-(Hydroxymethyl)-1,6-dimethyl-6,7,8,9-tetrahydrophenanthro[1,2-b]furan-10,11-dione, (S)-|Phenanthro[1,2-b]furan-10,11-dione, 6,7,8,9-tetrahydro-6-(hydroxymethyl)-1,6-dimethyl-, (-)-
Canonical SMILES: Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)CO
Standard InChI: InChI=1S/C19H18O4/c1-10-8-23-18-12-5-6-13-11(4-3-7-19(13,2)9-20)15(12)17(22)16(21)14(10)18/h5-6,8,20H,3-4,7,9H2,1-2H3
Standard InChI Key: XDUXBBDRILEIEZ-UHFFFAOYSA-N
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| Natural Product: Yes | 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: 310.35 | Molecular Weight (Monoisotopic): 310.1205 | AlogP: 3.22 | #Rotatable Bonds: 1 |
| Polar Surface Area: 67.51 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.25 | CX LogD: 3.25 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.82 | Np Likeness Score: 2.23 |
| 1. Lee JS, Han SY, Kim MS, Yu CM, Kim MH, Kim SH, Min YK, Kim BT.. (2006) Synthesis of novel chemical probes for the study of tanshinone binding proteins., 16 (18): [PMID:16872829] [10.1016/j.bmcl.2006.07.019] |
| 2. Park JY, Kim JH, Kim YM, Jeong HJ, Kim DW, Park KH, Kwon HJ, Park SJ, Lee WS, Ryu YB.. (2012) Tanshinones as selective and slow-binding inhibitors for SARS-CoV cysteine proteases., 20 (19): [PMID:22884354] [10.1016/j.bmc.2012.07.038] |
| 3. Woo J, Kim HY, Byun BJ, Chae CH, Lee JY, Ryu SY, Park WK, Cho H, Choi G.. (2014) Biological evaluation of tanshindiols as EZH2 histone methyltransferase inhibitors., 24 (11): [PMID:24767850] [10.1016/j.bmcl.2014.04.010] |
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