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ID: ALA3189704
Max Phase: Preclinical
Molecular Formula: C16H17ClN4OS
Molecular Weight: 348.86
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(N/N=C/c1cnc(N2CCCCC2)s1)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C16H17ClN4OS/c17-13-6-4-12(5-7-13)15(22)20-19-11-14-10-18-16(23-14)21-8-2-1-3-9-21/h4-7,10-11H,1-3,8-9H2,(H,20,22)/b19-11+
Standard InChI Key: BXAPMVCILZEKLM-YBFXNURJSA-N
Associated Targets(Human)
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 1 749 Activities
Microtubule-associated protein tau 95507 Activities
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Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 2 749 Activities
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Lethal(3)malignant brain tumor-like protein 1 14536 Activities
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Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 3 749 Activities
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Lysine-specific demethylase 4A 52245 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Runt-related transcription factor 1/Core-binding factor subunit beta 7867 Activities
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HEK293 82097 Activities
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Geminin 128009 Activities
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Ataxin-2 54410 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 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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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 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: 348.86 | Molecular Weight (Monoisotopic): 348.0812 | AlogP: 3.55 | #Rotatable Bonds: 4 |
| Polar Surface Area: 57.59 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.38 | CX Basic pKa: 2.40 | CX LogP: 4.00 | CX LogD: 4.00 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.68 | Np Likeness Score: -2.19 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):