ID: ALA1712260
Chembl Id: CHEMBL1712260
PubChem CID: 747788
Max Phase: Preclinical
Molecular Formula: C18H17NO3S
Molecular Weight: 327.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Oc1ccccc1C(=S)N1CCOCC1)c1ccccc1
Standard InChI: InChI=1S/C18H17NO3S/c20-18(14-6-2-1-3-7-14)22-16-9-5-4-8-15(16)17(23)19-10-12-21-13-11-19/h1-9H,10-13H2
Standard InChI Key: QPNLTFAIMDEYNK-UHFFFAOYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 327.41 | Molecular Weight (Monoisotopic): 327.0929 | AlogP: 2.91 | #Rotatable Bonds: 3 |
| Polar Surface Area: 38.77 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.60 | CX LogD: 3.60 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.49 | Np Likeness Score: -1.11 |
| 1. PubChem BioAssay data set, |
Source(1):
