ID: ALA4525617
Chembl Id: CHEMBL4525617
PubChem CID: 155543185
Max Phase: Preclinical
Molecular Formula: C15H12N2O2S
Molecular Weight: 284.34
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(=O)Nc1ccc(-c2nc3ccc(O)cc3s2)cc1
Standard InChI: InChI=1S/C15H12N2O2S/c1-9(18)16-11-4-2-10(3-5-11)15-17-13-7-6-12(19)8-14(13)20-15/h2-8,19H,1H3,(H,16,18)
Standard InChI Key: QEEIHQGEPSKXFB-UHFFFAOYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 284.34 | Molecular Weight (Monoisotopic): 284.0619 | AlogP: 3.63 | #Rotatable Bonds: 2 |
| Polar Surface Area: 62.22 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.23 | CX Basic pKa: 2.32 | CX LogP: 3.07 | CX LogD: 3.07 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.76 | Np Likeness Score: -1.63 |
| 1. (2013) In vivo imaging of sulfotransferases, |
Source(1):
