ID: ALA1707479
Chembl Id: CHEMBL1707479
Cas Number: 775313-82-1
PubChem CID: 2117252
Max Phase: Preclinical
Molecular Formula: C16H18ClN3O3S
Molecular Weight: 367.86
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)nc2)cc1
Standard InChI: InChI=1S/C16H18ClN3O3S/c1-3-20(4-2)24(22,23)14-8-6-13(7-9-14)19-16(21)12-5-10-15(17)18-11-12/h5-11H,3-4H2,1-2H3,(H,19,21)
Standard InChI Key: IEKFWUIOSDBBFJ-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: 367.86 | Molecular Weight (Monoisotopic): 367.0757 | AlogP: 3.02 | #Rotatable Bonds: 6 |
| Polar Surface Area: 79.37 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.56 | CX LogP: 2.44 | CX LogD: 2.44 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.80 | Np Likeness Score: -2.28 |
| 1. PubChem BioAssay data set, |
Source(1):
