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ID: ALA1412560
Max Phase: Preclinical
Molecular Formula: C12H10Cl2N2OS
Molecular Weight: 301.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1ncc(Cc2cc(Cl)ccc2Cl)s1
Standard InChI: InChI=1S/C12H10Cl2N2OS/c1-7(17)16-12-15-6-10(18-12)5-8-4-9(13)2-3-11(8)14/h2-4,6H,5H2,1H3,(H,15,16,17)
Standard InChI Key: UDXIXURLORNTCF-UHFFFAOYSA-N
Associated Targets(Human)
LMNA Tbio Prelamin-A/C (36751 Activities)
MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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NR5A1 Tchem Steroidogenic factor 1 (399 Activities)
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NR5A2 Tchem Orphan nuclear receptor LRH-1 (736 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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Associated Targets(non-human)
Saccharomyces cerevisiae (19171 Activities)
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NS1 Nonstructural protein 1 (33327 Activities)
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FTL Ferritin light chain (43324 Activities)
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Rorc Nuclear receptor ROR-gamma (89407 Activities)
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Alpha trans-inducing protein (VP16) (945 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: 301.20 | Molecular Weight (Monoisotopic): 299.9891 | AlogP: 4.00 | #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: 8.09 | CX Basic pKa: 0.20 | CX LogP: 3.99 | CX LogD: 3.91 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.93 | Np Likeness Score: -2.44 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):