ID: ALA1766974
Chembl Id: CHEMBL1766974
PubChem CID: 52937207
Max Phase: Preclinical
Molecular Formula: C11H10ClF2NO2
Molecular Weight: 261.65
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(N1CCc2cc(O)ccc2C1)C(F)(F)Cl
Standard InChI: InChI=1S/C11H10ClF2NO2/c12-11(13,14)10(17)15-4-3-7-5-9(16)2-1-8(7)6-15/h1-2,5,16H,3-4,6H2
Standard InChI Key: VVQNPNZVNMASMF-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Molecular Weight: 261.65 | Molecular Weight (Monoisotopic): 261.0368 | AlogP: 2.11 | #Rotatable Bonds: 1 |
| Polar Surface Area: 40.54 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.41 | CX Basic pKa: ┄ | CX LogP: 2.22 | CX LogD: 2.21 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.79 | Np Likeness Score: -0.54 |
| 1. Möcklinghoff S, van Otterlo WA, Rose R, Fuchs S, Zimmermann TJ, Dominguez Seoane M, Waldmann H, Ottmann C, Brunsveld L.. (2011) Design and evaluation of fragment-like estrogen receptor tetrahydroisoquinoline ligands from a scaffold-detection approach., 54 (7): [PMID:21381753] [10.1021/jm1011116] |
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