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ID: ALA1403345
Max Phase: Preclinical
Molecular Formula: C21H16Cl2N4OS2
Molecular Weight: 475.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CN1c2ccccc2Sc2ccccc21)NNC(=S)Nc1ccc(Cl)cc1Cl
Standard InChI: InChI=1S/C21H16Cl2N4OS2/c22-13-9-10-15(14(23)11-13)24-21(29)26-25-20(28)12-27-16-5-1-3-7-18(16)30-19-8-4-2-6-17(19)27/h1-11H,12H2,(H,25,28)(H2,24,26,29)
Standard InChI Key: VQDFHPREYWTVSZ-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Huntingtin 19182 Activities
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Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Lysosomal alpha-glucosidase 35701 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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DNA polymerase iota 116820 Activities
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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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HEK293 82097 Activities
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Geminin 128009 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Associated Targets(non-human)
Cruzipain 33337 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Plasmodium falciparum 966862 Activities
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Probable nicotinate-nucleotide adenylyltransferase 504 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: 475.43 | Molecular Weight (Monoisotopic): 474.0143 | AlogP: 5.61 | #Rotatable Bonds: 3 |
| Polar Surface Area: 56.40 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.34 | CX Basic pKa: | CX LogP: 5.94 | CX LogD: 5.94 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.34 | Np Likeness Score: -2.07 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):