ID: ALA4551402
Chembl Id: CHEMBL4551402
PubChem CID: 155555168
Max Phase: Preclinical
Molecular Formula: C15H14N2OS
Molecular Weight: 270.36
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CN(C)c1ccc(-c2nc3cc(O)ccc3s2)cc1
Standard InChI: InChI=1S/C15H14N2OS/c1-17(2)11-5-3-10(4-6-11)15-16-13-9-12(18)7-8-14(13)19-15/h3-9,18H,1-2H3
Standard InChI Key: UOFLJPBEEUNGHC-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: 270.36 | Molecular Weight (Monoisotopic): 270.0827 | AlogP: 3.73 | #Rotatable Bonds: 2 |
| Polar Surface Area: 36.36 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.15 | CX Basic pKa: 3.83 | CX LogP: 3.94 | CX LogD: 3.93 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.77 | Np Likeness Score: -1.48 |
| 1. (2013) In vivo imaging of sulfotransferases, |
Source(1):
