ID: ALA1906140
Chembl Id: CHEMBL1906140
Max Phase: Preclinical
Molecular Formula: C22H16N2O5S2
Molecular Weight: 452.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)c1ccccc1NC1=C/C(=N/S(=O)(=O)c2cccs2)c2ccccc2C1=O
Standard InChI: InChI=1S/C22H16N2O5S2/c1-29-22(26)16-9-4-5-10-17(16)23-19-13-18(14-7-2-3-8-15(14)21(19)25)24-31(27,28)20-11-6-12-30-20/h2-13,23H,1H3/b24-18-
Standard InChI Key: SQTXZQUPJDPRBX-MOHJPFBDSA-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: 452.51 | Molecular Weight (Monoisotopic): 452.0501 | AlogP: 3.91 | #Rotatable Bonds: 5 |
| Polar Surface Area: 101.90 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.86 | CX Basic pKa: ┄ | CX LogP: 4.17 | CX LogD: 4.17 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.59 | Np Likeness Score: -1.11 |
| 1. PubChem BioAssay data set, |
Source(1):
