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ID: ALA3786108
Max Phase: Preclinical
Molecular Formula: C16H13ClN2O4
Molecular Weight: 332.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(COc2cc3nccc(C(=O)O)c3[nH]2)ccc1Cl
Standard InChI: InChI=1S/C16H13ClN2O4/c1-22-13-6-9(2-3-11(13)17)8-23-14-7-12-15(19-14)10(16(20)21)4-5-18-12/h2-7,19H,8H2,1H3,(H,20,21)
Standard InChI Key: VTUTUCVVSXMISL-UHFFFAOYSA-N
Associated Targets(Human)
KDM5A Tchem Lysine-specific demethylase 5A (893 Activities)
KDM5B Tchem Lysine-specific demethylase 5B (814 Activities)
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KDM4C Tchem Lysine-specific demethylase 4C (1129 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 332.74 | Molecular Weight (Monoisotopic): 332.0564 | AlogP: 3.50 | #Rotatable Bonds: 5 |
| Polar Surface Area: 84.44 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.57 | CX Basic pKa: 1.29 | CX LogP: 3.00 | CX LogD: -0.36 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.75 | Np Likeness Score: -0.43 |
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):