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ID: ALA1565565
Max Phase: Preclinical
Molecular Formula: C20H22N2O6S
Molecular Weight: 418.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)N2CCCCC2)cc1S(=O)(=O)Nc1cccc(C(=O)O)c1
Standard InChI: InChI=1S/C20H22N2O6S/c1-28-17-9-8-14(19(23)22-10-3-2-4-11-22)13-18(17)29(26,27)21-16-7-5-6-15(12-16)20(24)25/h5-9,12-13,21H,2-4,10-11H2,1H3,(H,24,25)
Standard InChI Key: CTVIZFMMPPQZAS-UHFFFAOYSA-N
Associated Targets(Human)
Aldehyde dehydrogenase 1A1 77053 Activities
Fibroblast growth factor 22 464 Activities
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Muscleblind-like protein 1 34431 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: 418.47 | Molecular Weight (Monoisotopic): 418.1199 | AlogP: 2.82 | #Rotatable Bonds: 6 |
| Polar Surface Area: 113.01 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.97 | CX Basic pKa: | CX LogP: 2.11 | CX LogD: -1.51 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.75 | Np Likeness Score: -1.57 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):