ID: ALA4576000
Chembl Id: CHEMBL4576000
PubChem CID: 67081467
Max Phase: Preclinical
Molecular Formula: C13H8INOS
Molecular Weight: 353.18
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Oc1ccc2nc(-c3ccc(I)cc3)sc2c1
Standard InChI: InChI=1S/C13H8INOS/c14-9-3-1-8(2-4-9)13-15-11-6-5-10(16)7-12(11)17-13/h1-7,16H
Standard InChI Key: FDOVIUYCHHGPTD-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: 353.18 | Molecular Weight (Monoisotopic): 352.9371 | AlogP: 4.27 | #Rotatable Bonds: 1 |
| Polar Surface Area: 33.12 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.23 | CX Basic pKa: 2.30 | CX LogP: 4.76 | CX LogD: 4.76 |
| Aromatic Rings: 3 | Heavy Atoms: 17 | QED Weighted: 0.66 | Np Likeness Score: -1.75 |
| 1. (2013) In vivo imaging of sulfotransferases, |
Source(1):
