ID: ALA1321239
Max Phase: Preclinical
Molecular Formula: C15H13NO3S
Molecular Weight: 287.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1C[S+]([O-])CN1c1ccc(Oc2ccccc2)cc1
Standard InChI: InChI=1S/C15H13NO3S/c17-15-10-20(18)11-16(15)12-6-8-14(9-7-12)19-13-4-2-1-3-5-13/h1-9H,10-11H2
Standard InChI Key: RTNXMDBFLGRUJT-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: 287.34 | Molecular Weight (Monoisotopic): 287.0616 | AlogP: 2.53 | #Rotatable Bonds: 3 |
| Polar Surface Area: 52.60 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.24 | CX Basic pKa: | CX LogP: 1.26 | CX LogD: 1.26 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.82 | Np Likeness Score: -0.70 |
| 1. PubChem BioAssay data set, |
Source(1):
