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ID: ALA1511922
Max Phase: Preclinical
Molecular Formula: C14H10ClN3OS
Molecular Weight: 303.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc2ccc(NC(=O)c3cc(Cl)ccn3)cc2s1
Standard InChI: InChI=1S/C14H10ClN3OS/c1-8-17-11-3-2-10(7-13(11)20-8)18-14(19)12-6-9(15)4-5-16-12/h2-7H,1H3,(H,18,19)
Standard InChI Key: NMSMPALYUGTDRO-UHFFFAOYSA-N
Associated Targets(Human)
microRNA 21 64692 Activities
Ras-related protein Rab-9A 22488 Activities
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Niemann-Pick C1 protein 18985 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Sentrin-specific protease 8 1687 Activities
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Cellular tumor antigen p53 48468 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Sentrin-specific protease 7 1073 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Sentrin-specific protease 6 1074 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Caspase-3 3632 Activities
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HEK293 82097 Activities
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Breast cancer type 1 susceptibility protein 15908 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 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: 303.77 | Molecular Weight (Monoisotopic): 303.0233 | AlogP: 3.91 | #Rotatable Bonds: 2 |
| Polar Surface Area: 54.88 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.81 | CX Basic pKa: 2.98 | CX LogP: 3.10 | CX LogD: 3.10 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.78 | Np Likeness Score: -2.62 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):