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ID: ALA1569874
Max Phase: Preclinical
Molecular Formula: C23H24FN5O2S
Molecular Weight: 453.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)NC(C)c1ccccc1
Standard InChI: InChI=1S/C23H24FN5O2S/c1-3-13-29-20(14-25-22(31)18-11-7-8-12-19(18)24)27-28-23(29)32-15-21(30)26-16(2)17-9-5-4-6-10-17/h3-12,16H,1,13-15H2,2H3,(H,25,31)(H,26,30)
Standard InChI Key: MTWJSSFPPGRSMR-UHFFFAOYSA-N
Associated Targets(Human)
DNA polymerase iota 116820 Activities
Mothers against decapentaplegic homolog 3 68039 Activities
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Associated Targets(non-human)
Zinc aminopeptidase 902 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: 453.54 | Molecular Weight (Monoisotopic): 453.1635 | AlogP: 3.50 | #Rotatable Bonds: 10 |
| Polar Surface Area: 88.91 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.11 | CX Basic pKa: 1.25 | CX LogP: 2.90 | CX LogD: 2.90 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.36 | Np Likeness Score: -2.60 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):