ID: ALA199599
Chembl Id: CHEMBL199599
PubChem CID: 11778912
Max Phase: Preclinical
Molecular Formula: C18H15N3O
Molecular Weight: 289.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cn1cccc1-c1nc2ccccc2n1-c1ccc(O)cc1
Standard InChI: InChI=1S/C18H15N3O/c1-20-12-4-7-17(20)18-19-15-5-2-3-6-16(15)21(18)13-8-10-14(22)11-9-13/h2-12,22H,1H3
Standard InChI Key: NUXNQMXBOILMFU-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: 289.34 | Molecular Weight (Monoisotopic): 289.1215 | AlogP: 3.74 | #Rotatable Bonds: 2 |
| Polar Surface Area: 42.98 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.60 | CX Basic pKa: 4.02 | CX LogP: 4.09 | CX LogD: 4.09 |
| Aromatic Rings: 4 | Heavy Atoms: 22 | QED Weighted: 0.61 | Np Likeness Score: -1.01 |
| 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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