| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3794119
Max Phase: Preclinical
Molecular Formula: C12H10N4O3
Molecular Weight: 258.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccnc(N/N=C/c2ccccc2O)n1
Standard InChI: InChI=1S/C12H10N4O3/c17-10-4-2-1-3-8(10)7-14-16-12-13-6-5-9(15-12)11(18)19/h1-7,17H,(H,18,19)(H,13,15,16)/b14-7+
Standard InChI Key: ZTURRKQIFPRYFQ-VGOFMYFVSA-N
Associated Targets(Human)
KDM5A Tchem Lysine-specific demethylase 5A (893 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: 258.24 | Molecular Weight (Monoisotopic): 258.0753 | AlogP: 1.33 | #Rotatable Bonds: 4 |
| Polar Surface Area: 107.70 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.05 | CX Basic pKa: 4.89 | CX LogP: 1.53 | CX LogD: -0.77 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.56 | Np Likeness Score: -1.06 |
References
| 1. Wu X, Fang Z, Yang B, Zhong L, Yang Q, Zhang C, Huang S, Xiang R, Suzuki T, Li LL, Yang SY.. (2016) Discovery of KDM5A inhibitors: Homology modeling, virtual screening and structure-activity relationship analysis., 26 (9): [PMID:27020306] [10.1016/j.bmcl.2016.03.048] |
Source
Source(1):