ID: ALA5220198
Chembl Id: CHEMBL5220198
PubChem CID: 168299855
Max Phase: Preclinical
Molecular Formula: C12H6Cl2N2S
Molecular Weight: 281.17
Associated Items:
Canonical SMILES: N#Cc1ccsc1/N=C/c1c(Cl)cccc1Cl
Standard InChI: InChI=1S/C12H6Cl2N2S/c13-10-2-1-3-11(14)9(10)7-16-12-8(6-15)4-5-17-12/h1-5,7H/b16-7+
Standard InChI Key: KZKZYHKSFAOJSW-FRKPEAEDSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 281.17 | Molecular Weight (Monoisotopic): 279.9629 | AlogP: 4.68 | #Rotatable Bonds: 2 |
| Polar Surface Area: 36.15 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.86 | CX LogD: 4.86 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.74 | Np Likeness Score: -1.79 |
| 1. Duvauchelle V, Meffre P, Benfodda Z.. (2022) Recent contribution of medicinally active 2-aminothiophenes: A privileged scaffold for drug discovery., 238 [PMID:35696863] [10.1016/j.ejmech.2022.114502] |
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