ID: ALA374407
Chembl Id: CHEMBL374407
PubChem CID: 11322652
Max Phase: Preclinical
Molecular Formula: C16H10O3
Molecular Weight: 250.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1coc2c1c(=O)oc1c3ccccc3ccc21
Standard InChI: InChI=1S/C16H10O3/c1-9-8-18-15-12-7-6-10-4-2-3-5-11(10)14(12)19-16(17)13(9)15/h2-8H,1H3
Standard InChI Key: OREBRUVPHTUTTI-UHFFFAOYSA-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: 250.25 | Molecular Weight (Monoisotopic): 250.0630 | AlogP: 4.00 | #Rotatable Bonds: 0 |
| Polar Surface Area: 43.35 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.49 | CX LogD: 3.49 |
| Aromatic Rings: 4 | Heavy Atoms: 19 | QED Weighted: 0.35 | Np Likeness Score: 0.75 |
| 1. Wang X, Nakagawa-Goto K, Bastow KF, Don MJ, Lin YL, Wu TS, Lee KH.. (2006) Antitumor agents. 254. Synthesis and biological evaluation of novel neo-tanshinlactone analogues as potent anti-breast cancer agents., 49 (18): [PMID:16942038] [10.1021/jm060184d] |
| 2. Dong Y, Shi Q, Liu YN, Wang X, Bastow KF, Lee KH.. (2009) Antitumor agents. 266. Design, synthesis, and biological evaluation of novel 2-(furan-2-yl)naphthalen-1-ol derivatives as potent and selective antibreast cancer agents., 52 (11): [PMID:19425534] [10.1021/jm9001567] |
| 3. Dong Y, Shi Q, Pai HC, Peng CY, Pan SL, Teng CM, Nakagawa-Goto K, Yu D, Liu YN, Wu PC, Bastow KF, Morris-Natschke SL, Brossi A, Lang JY, Hsu JL, Hung MC, Lee EY, Lee KH.. (2010) Antitumor agents. 272. Structure-activity relationships and in vivo selective anti-breast cancer activity of novel neo-tanshinlactone analogues., 53 (5): [PMID:20148565] [10.1021/jm1000858] |
| 4. Costa M, Dias TA, Brito A, Proença F.. (2016) Biological importance of structurally diversified chromenes., 123 [PMID:27494166] [10.1016/j.ejmech.2016.07.057] |
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