| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3786908
Max Phase: Preclinical
Molecular Formula: C17H17ClN4O4S
Molecular Weight: 408.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(c1ccc2[nH]c(Nc3cc(Cl)ccc3O)nc2c1)N1CCOCC1
Standard InChI: InChI=1S/C17H17ClN4O4S/c18-11-1-4-16(23)15(9-11)21-17-19-13-3-2-12(10-14(13)20-17)27(24,25)22-5-7-26-8-6-22/h1-4,9-10,23H,5-8H2,(H2,19,20,21)
Standard InChI Key: BFCHTJAXNSVMOE-UHFFFAOYSA-N
Associated Targets(Human)
KDM1A Tchem Lysine-specific histone demethylase 1 (3916 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: 408.87 | Molecular Weight (Monoisotopic): 408.0659 | AlogP: 2.69 | #Rotatable Bonds: 4 |
| Polar Surface Area: 107.55 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.06 | CX Basic pKa: 5.39 | CX LogP: 2.52 | CX LogD: 2.51 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.57 | Np Likeness Score: -1.98 |
References
| 1. McAllister TE, England KS, Hopkinson RJ, Brennan PE, Kawamura A, Schofield CJ.. (2016) Recent Progress in Histone Demethylase Inhibitors., 59 (4): [PMID:26710088] [10.1021/acs.jmedchem.5b01758] |
Source
Source(1):