ID: ALA1893959
Chembl Id: CHEMBL1893959
Cas Number: 131947-13-2
PubChem CID: 1244565
Max Phase: Preclinical
Molecular Formula: C4HCl2NO2S
Molecular Weight: 198.03
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1nsc(Cl)c1Cl
Standard InChI: InChI=1S/C4HCl2NO2S/c5-1-2(4(8)9)7-10-3(1)6/h(H,8,9)
Standard InChI Key: ZFEHQZVNKOESSZ-UHFFFAOYSA-N
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| 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 |
| 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 |
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| Molecular Weight: 198.03 | Molecular Weight (Monoisotopic): 196.9105 | AlogP: 2.15 | #Rotatable Bonds: 1 |
| Polar Surface Area: 50.19 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.01 | CX Basic pKa: ┄ | CX LogP: 2.36 | CX LogD: -1.11 |
| Aromatic Rings: 1 | Heavy Atoms: 10 | QED Weighted: 0.75 | Np Likeness Score: -1.45 |
| 1. PubChem BioAssay data set, |
| 2. Sethi A, Sanam S, Alvala M.. (2021) Non-carbohydrate strategies to inhibit lectin proteins with special emphasis on galectins., 222 [PMID:34146913] [10.1016/j.ejmech.2021.113561] |
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