| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5219989
Max Phase: Preclinical
Molecular Formula: C17H13N3O4
Molecular Weight: 323.31
Associated Items:
Representations
Canonical SMILES: O=C(O)CNC(=O)c1nc(-c2cccc3ncccc23)ccc1O
Standard InChI: InChI=1S/C17H13N3O4/c21-14-7-6-13(20-16(14)17(24)19-9-15(22)23)11-3-1-5-12-10(11)4-2-8-18-12/h1-8,21H,9H2,(H,19,24)(H,22,23)
Standard InChI Key: DIURAOCBPHFCPT-UHFFFAOYSA-N
Associated Targets(Human)
KDM6B Tchem Lysine-specific demethylase 6B (280 Activities)
FTO Tchem Alpha-ketoglutarate-dependent dioxygenase FTO (473 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
EGLN1 Tclin Egl nine homolog 1 (1702 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
KDM3A Tchem Lysine-specific demethylase 3A (116 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
KDM4C Tchem Lysine-specific demethylase 4C (1129 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
KDM5B Tchem Lysine-specific demethylase 5B (814 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
KDM2A Tchem Lysine-specific demethylase 2A (198 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: | 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: 323.31 | Molecular Weight (Monoisotopic): 323.0906 | AlogP: 1.82 | #Rotatable Bonds: 4 |
| Polar Surface Area: 112.41 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.39 | CX Basic pKa: 4.30 | CX LogP: 1.23 | CX LogD: -1.31 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.67 | Np Likeness Score: -0.76 |
References
| 1. Shishodia S, Demetriades M, Zhang D, Tam NY, Maheswaran P, Clunie-O'Connor C, Tumber A, Leung IKH, Ng YM, Leissing TM, El-Sagheer AH, Salah E, Brown T, Aik WS, McDonough MA, Schofield CJ.. (2021) Structure-Based Design of Selective Fat Mass and Obesity Associated Protein (FTO) Inhibitors., 64 (22.0): [PMID:34762429] [10.1021/acs.jmedchem.1c01204] |
Source
Source(1):