| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA86141
Max Phase: Preclinical
Molecular Formula: C25H22N2O
Molecular Weight: 366.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=Cc1nn(-c2ccccc2)c2c1CCCC2Cc1cccc2ccccc12
Standard InChI: InChI=1S/C25H22N2O/c28-17-24-23-15-7-11-20(25(23)27(26-24)21-12-2-1-3-13-21)16-19-10-6-9-18-8-4-5-14-22(18)19/h1-6,8-10,12-14,17,20H,7,11,15-16H2
Standard InChI Key: GLIWIXDOLORLPZ-UHFFFAOYSA-N
Associated Targets(Human)
T47D 39041 Activities
Associated Targets(non-human)
Progesterone receptor 449 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 366.46 | Molecular Weight (Monoisotopic): 366.1732 | AlogP: 5.50 | #Rotatable Bonds: 4 |
| 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: 0.07 | CX LogP: 6.60 | CX LogD: 6.60 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.45 | Np Likeness Score: -0.35 |
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):