ID: ALA4564405
Chembl Id: CHEMBL4564405
Cas Number: 480391-86-4
PubChem CID: 10890999
Max Phase: Preclinical
Molecular Formula: C13H8N2O3S
Molecular Weight: 272.29
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=[N+]([O-])c1ccc(-c2nc3ccc(O)cc3s2)cc1
Standard InChI: InChI=1S/C13H8N2O3S/c16-10-5-6-11-12(7-10)19-13(14-11)8-1-3-9(4-2-8)15(17)18/h1-7,16H
Standard InChI Key: GYQGDDBYYWQCAW-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: 272.29 | Molecular Weight (Monoisotopic): 272.0256 | AlogP: 3.58 | #Rotatable Bonds: 2 |
| Polar Surface Area: 76.26 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.23 | CX Basic pKa: 2.16 | CX LogP: 3.77 | CX LogD: 3.77 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.57 | Np Likeness Score: -1.70 |
| 1. (2013) In vivo imaging of sulfotransferases, |
Source(1):
