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ID: ALA1446166
Max Phase: Preclinical
Molecular Formula: C16H11ClN2OS
Molecular Weight: 314.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(Cl)cc1)c1csc(-c2ccccc2)n1
Standard InChI: InChI=1S/C16H11ClN2OS/c17-12-6-8-13(9-7-12)18-15(20)14-10-21-16(19-14)11-4-2-1-3-5-11/h1-10H,(H,18,20)
Standard InChI Key: UDSYJVBVXRWNKE-UHFFFAOYSA-N
Associated Targets(Human)
NPY1R Tchem Neuropeptide Y receptor type 1 (5019 Activities)
TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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L3MBTL1 Tchem Lethal(3)malignant brain tumor-like protein 1 (14536 Activities)
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NPY2R Tchem Neuropeptide Y receptor type 2 (3731 Activities)
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ATM Tchem Serine-protein kinase ATM (4198 Activities)
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NPSR1 Tchem Neuropeptide S receptor (15785 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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TRPV1 Tclin Vanilloid receptor (8273 Activities)
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GMNN Tbio Geminin (128009 Activities)
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FASN Tchem Fatty acid synthase (3390 Activities)
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PTH1R Tclin Parathyroid hormone receptor (47172 Activities)
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FGB Tbio Fibrinogen beta chain (74 Activities)
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Associated Targets(non-human)
ffp 4'-phosphopantetheinyl transferase ffp (24982 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: 314.80 | Molecular Weight (Monoisotopic): 314.0281 | AlogP: 4.72 | #Rotatable Bonds: 3 |
| Polar Surface Area: 41.99 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.69 | CX Basic pKa: | CX LogP: 4.74 | CX LogD: 4.74 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.76 | Np Likeness Score: -2.14 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):