| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA194772
Max Phase: Preclinical
Molecular Formula: C16H12O
Molecular Weight: 220.27
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): NSC-39892
Synonyms from Alternative Forms(1):
Canonical SMILES: Oc1ccc(-c2ccc3ccccc3c2)cc1
Standard InChI: InChI=1S/C16H12O/c17-16-9-7-13(8-10-16)15-6-5-12-3-1-2-4-14(12)11-15/h1-11,17H
Standard InChI Key: NIRHUNSXEDESLN-UHFFFAOYSA-N
Associated Targets(Human)
ESR2 Tclin Estrogen receptor beta (9272 Activities)
ESR1 Tclin Estrogen receptor alpha (17718 Activities)
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ESR2 Tclin Estrogen receptor (3070 Activities)
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Associated Targets(non-human)
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: 220.27 | Molecular Weight (Monoisotopic): 220.0888 | AlogP: 4.21 | #Rotatable Bonds: 1 |
| Polar Surface Area: 20.23 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.88 | CX Basic pKa: | CX LogP: 4.31 | CX LogD: 4.30 |
| Aromatic Rings: 3 | Heavy Atoms: 17 | QED Weighted: 0.65 | Np Likeness Score: 0.07 |
References
| 1. Mewshaw RE, Edsall RJ, Yang C, Manas ES, Xu ZB, Henderson RA, Keith JC, Harris HA.. (2005) ERbeta ligands. 3. Exploiting two binding orientations of the 2-phenylnaphthalene scaffold to achieve ERbeta selectivity., 48 (12): [PMID:15943471] [10.1021/jm058173s] |
| 2. 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):