| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4649502
Max Phase: Preclinical
Molecular Formula: C17H14N2O3
Molecular Weight: 294.31
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cccc(NC(=O)c2cc3cccc(O)c3oc2=N)c1
Standard InChI: InChI=1S/C17H14N2O3/c1-10-4-2-6-12(8-10)19-17(21)13-9-11-5-3-7-14(20)15(11)22-16(13)18/h2-9,18,20H,1H3,(H,19,21)
Standard InChI Key: WFURWNIVABYJJS-UHFFFAOYSA-N
Associated Targets(Human)
Aldo-keto-reductase family 1 member C3 1414 Activities
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: 294.31 | Molecular Weight (Monoisotopic): 294.1004 | AlogP: 3.18 | #Rotatable Bonds: 2 |
| Polar Surface Area: 86.32 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.24 | CX Basic pKa: 4.50 | CX LogP: 3.68 | CX LogD: 3.68 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.68 | Np Likeness Score: -0.91 |
References
| 1. Endo S, Oguri H, Segawa J, Kawai M, Hu D, Xia S, Okada T, Irie K, Fujii S, Gouda H, Iguchi K, Matsukawa T, Fujimoto N, Nakayama T, Toyooka N, Matsunaga T, Ikari A.. (2020) Development of Novel AKR1C3 Inhibitors as New Potential Treatment for Castration-Resistant Prostate Cancer., 63 (18): [PMID:32847363] [10.1021/acs.jmedchem.0c00939] |
Source
Source(1):