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ID: ALA1363713
Max Phase: Preclinical
Molecular Formula: C22H14Cl2N4OS
Molecular Weight: 453.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#C/C(=C\c1c[nH]c2ccccc12)C(=O)Nc1ncc(Cc2ccc(Cl)cc2Cl)s1
Standard InChI: InChI=1S/C22H14Cl2N4OS/c23-16-6-5-13(19(24)9-16)8-17-12-27-22(30-17)28-21(29)14(10-25)7-15-11-26-20-4-2-1-3-18(15)20/h1-7,9,11-12,26H,8H2,(H,27,28,29)/b14-7+
Standard InChI Key: GXPGVSDXXPCWTQ-VGOFMYFVSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
Huntingtin 19182 Activities
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Microtubule-associated protein tau 95507 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Histone acetyltransferase GCN5 14285 Activities
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Cellular tumor antigen p53 48468 Activities
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Troponin, cardiac muscle 276 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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HEK293 82097 Activities
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DNA dC->dU-editing enzyme APOBEC-3F 14861 Activities
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Geminin 128009 Activities
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DNA dC->dU-editing enzyme APOBEC-3G 12481 Activities
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Ataxin-2 54410 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 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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Ubiquitin carboxyl-terminal hydrolase 1 22556 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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Nonstructural protein 1 33327 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: 453.35 | Molecular Weight (Monoisotopic): 452.0265 | AlogP: 6.07 | #Rotatable Bonds: 5 |
| Polar Surface Area: 81.57 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.76 | CX Basic pKa: 0.16 | CX LogP: 6.26 | CX LogD: 6.11 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.28 | Np Likeness Score: -1.76 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):