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ID: ALA279151
Max Phase: Preclinical
Molecular Formula: C16H18O2
Molecular Weight: 242.32
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): NSC-297169
Synonyms from Alternative Forms(1):
Canonical SMILES: CC(c1cccc(O)c1)C(C)c1cccc(O)c1
Standard InChI: InChI=1S/C16H18O2/c1-11(13-5-3-7-15(17)9-13)12(2)14-6-4-8-16(18)10-14/h3-12,17-18H,1-2H3
Standard InChI Key: NVDZTIMKHYWAEW-UHFFFAOYSA-N
Associated Targets(Human)
MCF7 (126967 Activities)
Associated Targets(non-human)
Esr1 Estrogen receptor (1901 Activities)
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Esr2 Estrogen receptor (2172 Activities)
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Rattus norvegicus (775804 Activities)
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ESR2 Estrogen receptor (627 Activities)
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rmlD dTDP-4-dehydrorhamnose reductase (49 Activities)
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Molecule Features
| 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 |
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: 242.32 | Molecular Weight (Monoisotopic): 242.1307 | AlogP: 4.01 | #Rotatable Bonds: 3 |
| Polar Surface Area: 40.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.77 | CX Basic pKa: | CX LogP: 4.48 | CX LogD: 4.47 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.85 | Np Likeness Score: 0.25 |
References
| 1. Hartmann RW, Buchborn H, Kranzfelder G, Schönenberger H, Bogden A.. (1981) Potential antiestrogens. Synthesis and evaluation of mammary tumor inhibiting activity of 1,2-dialkyl-1,2-bis(3'-hydroxyphenyl)ethanes., 24 (10): [PMID:6276542] [10.1021/jm00142a014] |
| 2. Hartmann RW, Heindl A, Schwarz W, Schönenberger H.. (1984) Ring-substituted 1,2-dialkylated 1,2-bis(hydroxyphenyl)ethanes. 3. Synthesis, estrogen receptor binding affinity, and evaluation of antiestrogenic and mammary tumor inhibiting activity of 2,2'-disubstituted butestrols and 6,6'-disubstituted metabutestrols., 27 (7): [PMID:6330356] [10.1021/jm00373a001] |
| 3. Elam C, Lape M, Deye J, Zultowsky J, Stanton DT, Paula S.. (2011) Discovery of novel SERCA inhibitors by virtual screening of a large compound library., 46 (5): [PMID:21353727] [10.1016/j.ejmech.2011.01.069] |
| 4. Wang Y, Hess TN, Jones V, Zhou JZ, McNeil MR, Andrew McCammon J.. (2011) Novel inhibitors of Mycobacterium tuberculosis dTDP-6-deoxy-L-lyxo-4-hexulose reductase (RmlD) identified by virtual screening., 21 (23): [PMID:22014548] [10.1016/j.bmcl.2011.09.094] |
Source
Source(1):