ID: ALA4560974
Chembl Id: CHEMBL4560974
PubChem CID: 83394335
Max Phase: Preclinical
Molecular Formula: C14H8N2OS
Molecular Weight: 252.30
Molecule Type: Unknown
Associated Items:
Canonical SMILES: N#Cc1ccc(-c2nc3ccc(O)cc3s2)cc1
Standard InChI: InChI=1S/C14H8N2OS/c15-8-9-1-3-10(4-2-9)14-16-12-6-5-11(17)7-13(12)18-14/h1-7,17H
Standard InChI Key: LUAUXSONSBOWCH-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: 252.30 | Molecular Weight (Monoisotopic): 252.0357 | AlogP: 3.54 | #Rotatable Bonds: 1 |
| Polar Surface Area: 56.91 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.06 | CX Basic pKa: 2.28 | CX LogP: 3.69 | CX LogD: 3.68 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.72 | Np Likeness Score: -1.75 |
| 1. (2013) In vivo imaging of sulfotransferases, |
Source(1):
