| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5088007
Max Phase: Preclinical
Molecular Formula: C20H12ClF3N2O3
Molecular Weight: 420.77
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NC1c2ccccc2Oc2cc(Cl)ccc21)c1ccc(C(F)(F)F)[nH]c1=O
Standard InChI: InChI=1S/C20H12ClF3N2O3/c21-10-5-6-12-15(9-10)29-14-4-2-1-3-11(14)17(12)26-19(28)13-7-8-16(20(22,23)24)25-18(13)27/h1-9,17H,(H,25,27)(H,26,28)
Standard InChI Key: KQOMWRWWEWMXTP-UHFFFAOYSA-N
Associated Targets(Human)
Estradiol 17-beta-dehydrogenase 1 2224 Activities
Estradiol 17-beta-dehydrogenase 2 1671 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Peroxisomal multifunctional enzyme type 2 123 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Endoplasmic reticulum-associated amyloid beta-peptide-binding protein 20669 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 420.77 | Molecular Weight (Monoisotopic): 420.0489 | AlogP: 4.67 | #Rotatable Bonds: 2 |
| Polar Surface Area: 71.19 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.38 | CX Basic pKa: | CX LogP: 3.46 | CX LogD: 3.46 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.63 | Np Likeness Score: -0.94 |
References
| 1. (2021) Modulators of hsd17b13 and methods of use thereof, |
Source
Source(1):