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ID: ALA1474381
Max Phase: Preclinical
Molecular Formula: C17H15NO4S2
Molecular Weight: 361.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccc2c(c1)S(=O)(=O)N=C2Sc1cc(C)ccc1C
Standard InChI: InChI=1S/C17H15NO4S2/c1-10-4-5-11(2)14(8-10)23-16-13-7-6-12(17(19)22-3)9-15(13)24(20,21)18-16/h4-9H,1-3H3
Standard InChI Key: ZROLTBJDFHJSIQ-UHFFFAOYSA-N
Associated Targets(Human)
PKLR Tclin Pyruvate kinase isozymes R/L (2627 Activities)
Associated Targets(non-human)
PYK Pyruvate kinase (6726 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: 361.44 | Molecular Weight (Monoisotopic): 361.0442 | AlogP: 3.33 | #Rotatable Bonds: 2 |
| Polar Surface Area: 72.80 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.13 | CX LogD: 4.13 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.77 | Np Likeness Score: -1.35 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):