| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA87731
Max Phase: Preclinical
Molecular Formula: C27H24N2O3
Molecular Weight: 424.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccc(-n2nc(C=O)c3c2C(Cc2cccc4ccccc24)CCC3)cc1
Standard InChI: InChI=1S/C27H24N2O3/c1-32-27(31)19-12-14-22(15-13-19)29-26-21(9-5-11-24(26)25(17-30)28-29)16-20-8-4-7-18-6-2-3-10-23(18)20/h2-4,6-8,10,12-15,17,21H,5,9,11,16H2,1H3
Standard InChI Key: HBGHZWDVPQWKOM-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: 424.50 | Molecular Weight (Monoisotopic): 424.1787 | AlogP: 5.29 | #Rotatable Bonds: 5 |
| Polar Surface Area: 61.19 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 0.06 | CX LogP: 6.60 | CX LogD: 6.60 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.32 | Np Likeness Score: -0.36 |
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):