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ID: ALA3198807
Max Phase: Preclinical
Molecular Formula: C24H23N3O7S
Molecular Weight: 497.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccccc2C(=O)O)c2ccccc2OC)cc1
Standard InChI: InChI=1S/C24H23N3O7S/c1-33-18-11-13-19(14-12-18)35(31,32)27(21-9-5-6-10-22(21)34-2)16-23(28)26-25-15-17-7-3-4-8-20(17)24(29)30/h3-15H,16H2,1-2H3,(H,26,28)(H,29,30)/b25-15+
Standard InChI Key: FCEXQKOHNFCCEF-MFKUBSTISA-N
Associated Targets(Human)
Neuropeptide S receptor 15785 Activities
Chromobox protein homolog 1 92434 Activities
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Flap endonuclease 1 12055 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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Associated Targets(non-human)
Plasmodium falciparum 966862 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: 497.53 | Molecular Weight (Monoisotopic): 497.1257 | AlogP: 2.75 | #Rotatable Bonds: 10 |
| Polar Surface Area: 134.60 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.47 | CX Basic pKa: 0.59 | CX LogP: 2.84 | CX LogD: -0.55 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.32 | Np Likeness Score: -1.58 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):