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ID: ALA1902831
Max Phase: Preclinical
Molecular Formula: C17H20N4O6S
Molecular Weight: 408.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(O)nn3)CC2)cc1OC
Standard InChI: InChI=1S/C17H20N4O6S/c1-26-14-5-3-12(11-15(14)27-2)28(24,25)21-9-7-20(8-10-21)17(23)13-4-6-16(22)19-18-13/h3-6,11H,7-10H2,1-2H3,(H,19,22)
Standard InChI Key: LXPCEQKUKGKRQX-UHFFFAOYSA-N
Associated Targets(Human)
Nuclear receptor subfamily 0 group B member 1 493 Activities
HEK293 82097 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 408.44 | Molecular Weight (Monoisotopic): 408.1104 | AlogP: 0.35 | #Rotatable Bonds: 5 |
| Polar Surface Area: 122.16 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.93 | CX Basic pKa: | CX LogP: 0.12 | CX LogD: -0.46 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.75 | Np Likeness Score: -1.80 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):