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ID: ALA3208426
Max Phase: Preclinical
Molecular Formula: C19H23N5O3S
Molecular Weight: 401.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N/N=C\c3ccncc3)CC2)cc1
Standard InChI: InChI=1S/C19H23N5O3S/c1-16-2-4-18(5-3-16)28(26,27)24-12-10-23(11-13-24)15-19(25)22-21-14-17-6-8-20-9-7-17/h2-9,14H,10-13,15H2,1H3,(H,22,25)/b21-14-
Standard InChI Key: FIEBCAJFKJTCRR-STZFKDTASA-N
Associated Targets(Human)
Glycoprotein hormones alpha chain 29278 Activities
Associated Targets(non-human)
Heat shock factor protein 1 5445 Activities
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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: 401.49 | Molecular Weight (Monoisotopic): 401.1522 | AlogP: 0.85 | #Rotatable Bonds: 6 |
| Polar Surface Area: 94.97 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.70 | CX Basic pKa: 4.56 | CX LogP: 0.98 | CX LogD: 0.98 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.57 | Np Likeness Score: -2.45 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):