ID: ALA200799
Chembl Id: CHEMBL200799
PubChem CID: 10470279
Max Phase: Preclinical
Molecular Formula: C16H11F3N2O
Molecular Weight: 304.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Oc1ccc(-c2[nH]c(C(F)(F)F)nc2-c2ccccc2)cc1
Standard InChI: InChI=1S/C16H11F3N2O/c17-16(18,19)15-20-13(10-4-2-1-3-5-10)14(21-15)11-6-8-12(22)9-7-11/h1-9,22H,(H,20,21)
Standard InChI Key: SUWCEHWCBVMVIJ-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: 304.27 | Molecular Weight (Monoisotopic): 304.0823 | AlogP: 4.47 | #Rotatable Bonds: 2 |
| Polar Surface Area: 48.91 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.75 | CX Basic pKa: 2.76 | CX LogP: 4.41 | CX LogD: 4.41 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.73 | Np Likeness Score: -0.57 |
| 1. Chesworth R, Wessel MD, Heyden L, Mangano FM, Zawistoski M, Gegnas L, Galluzzo D, Lefker B, Cameron KO, Tickner J, Lu B, Castleberry TA, Petersen DN, Brault A, Perry P, Ng O, Owen TA, Pan L, Ke HZ, Brown TA, Thompson DD, DaSilva-Jardine P.. (2005) Estrogen receptor beta selective ligands: discovery and SAR of novel heterocyclic ligands., 15 (24): [PMID:16219463] [10.1016/j.bmcl.2005.08.010] |
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