ID: ALA1883060
Chembl Id: CHEMBL1883060
Cas Number: 904818-29-7
PubChem CID: 5183582
Max Phase: Preclinical
Molecular Formula: C19H20ClN3O3S2
Molecular Weight: 437.97
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(C)ccc(Cl)c3s2)cc1
Standard InChI: InChI=1S/C19H20ClN3O3S2/c1-4-23(5-2)28(25,26)14-9-7-13(8-10-14)18(24)22-19-21-16-12(3)6-11-15(20)17(16)27-19/h6-11H,4-5H2,1-3H3,(H,21,22,24)
Standard InChI Key: NVOXCOFCPZJSKO-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: 437.97 | Molecular Weight (Monoisotopic): 437.0635 | AlogP: 4.54 | #Rotatable Bonds: 6 |
| Polar Surface Area: 79.37 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.46 | CX Basic pKa: ┄ | CX LogP: 4.77 | CX LogD: 4.77 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.61 | Np Likeness Score: -2.44 |
| 1. PubChem BioAssay data set, |
Source(1):
