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ID: ALA1727628
Max Phase: Preclinical
Molecular Formula: C23H25N3O5S
Molecular Weight: 455.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2cc(CCNC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c(O)nc2c1
Standard InChI: InChI=1S/C23H25N3O5S/c1-31-19-7-4-17-14-18(23(28)25-21(17)15-19)10-11-24-22(27)16-5-8-20(9-6-16)32(29,30)26-12-2-3-13-26/h4-9,14-15H,2-3,10-13H2,1H3,(H,24,27)(H,25,28)
Standard InChI Key: RYLNXJZUSRVOSJ-UHFFFAOYSA-N
Associated Targets(Human)
Putative hexokinase HKDC1 676 Activities
Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 455.54 | Molecular Weight (Monoisotopic): 455.1515 | AlogP: 2.71 | #Rotatable Bonds: 7 |
| Polar Surface Area: 108.83 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.30 | CX Basic pKa: 2.03 | CX LogP: 2.81 | CX LogD: 2.81 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.57 | Np Likeness Score: -1.49 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):