| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA83347
Max Phase: Preclinical
Molecular Formula: C27H23FN2O
Molecular Weight: 410.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=Cc1nn(-c2ccc(F)cc2)c2c1CCCC2Cc1ccc(-c2ccccc2)cc1
Standard InChI: InChI=1S/C27H23FN2O/c28-23-13-15-24(16-14-23)30-27-22(7-4-8-25(27)26(18-31)29-30)17-19-9-11-21(12-10-19)20-5-2-1-3-6-20/h1-3,5-6,9-16,18,22H,4,7-8,17H2
Standard InChI Key: JPXBJBNHLNNRMA-UHFFFAOYSA-N
Associated Targets(non-human)
Progesterone receptor 449 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 410.49 | Molecular Weight (Monoisotopic): 410.1794 | AlogP: 6.15 | #Rotatable Bonds: 5 |
| Polar Surface Area: 34.89 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 0.08 | CX LogP: 7.40 | CX LogD: 7.40 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.37 | Np Likeness Score: -0.52 |
References
| 1. Connolly PJ, Wetter SK, Beers KN, Hamel SC, Haynes-Johnson D, Kiddoe M, Kraft P, Tsann Lai M, Campen C, Palmer S, Phillips A. (1997) Synthesis and progesterone receptor binding affinity of substituted 1-phenyl-7-benzyl-4,5,6,7-tetrahydro-1-indazoles, 7 (19): [10.1016/S0960-894X(97)10016-6] |
Source
Source(1):