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ID: ALA1353992
Max Phase: Preclinical
Molecular Formula: C18H17ClN2O2S
Molecular Weight: 360.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cn(-c3ccc(C)c(Cl)c3)c(S)n2)cc1OC
Standard InChI: InChI=1S/C18H17ClN2O2S/c1-11-4-6-13(9-14(11)19)21-10-15(20-18(21)24)12-5-7-16(22-2)17(8-12)23-3/h4-10H,1-3H3,(H,20,24)
Standard InChI Key: LFVUICAKDZWBBC-UHFFFAOYSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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DNA dC->dU-editing enzyme APOBEC-3F 14861 Activities
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Galanin receptor 3 273 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Rap guanine nucleotide exchange factor 4 11476 Activities
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Parathyroid hormone receptor 47172 Activities
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Muscleblind-like protein 1 34431 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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Thioredoxin glutathione reductase 28579 Activities
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Plasmodium falciparum 966862 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: 360.87 | Molecular Weight (Monoisotopic): 360.0699 | AlogP: 4.81 | #Rotatable Bonds: 4 |
| Polar Surface Area: 36.28 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.70 | CX Basic pKa: 3.70 | CX LogP: 5.35 | CX LogD: 5.18 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.68 | Np Likeness Score: -1.41 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):