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ID: ALA3785164
Max Phase: Preclinical
Molecular Formula: C22H17ClN2O2S
Molecular Weight: 408.91
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccsc1C(NC(=O)c1ccccc1)c1cc(Cl)c2cccnc2c1O
Standard InChI: InChI=1S/C22H17ClN2O2S/c1-13-9-11-28-21(13)19(25-22(27)14-6-3-2-4-7-14)16-12-17(23)15-8-5-10-24-18(15)20(16)26/h2-12,19,26H,1H3,(H,25,27)
Standard InChI Key: YNQCLJVWTGPRRD-UHFFFAOYSA-N
Associated Targets(Human)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
KDM2A Tchem Lysine-specific demethylase 2A (198 Activities)
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KDM3A Tchem Lysine-specific demethylase 3A (116 Activities)
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KDM5C Tchem Lysine-specific demethylase 5C (224 Activities)
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KDM6B Tchem Lysine-specific demethylase 6B (280 Activities)
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KDM4C Tchem Lysine-specific demethylase 4C (1129 Activities)
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EGLN1 Tclin Egl nine homolog 1 (1702 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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Associated Targets(non-human)
A085R Prolyl 4-hydroxylase (72 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: 408.91 | Molecular Weight (Monoisotopic): 408.0699 | AlogP: 5.48 | #Rotatable Bonds: 4 |
| Polar Surface Area: 62.22 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.02 | CX Basic pKa: 3.64 | CX LogP: 5.44 | CX LogD: 5.35 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.47 | Np Likeness Score: -1.29 |
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] |
| 2. Langley GW, Abboud MI, Lohans CT, Schofield CJ.. (2019) Inhibition of a viral prolyl hydroxylase., 27 (12): [PMID:30737136] [10.1016/j.bmc.2019.01.018] |
Source
Source(1):