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ID: ALA3213629
Max Phase: Preclinical
Molecular Formula: C23H25N3O4S
Molecular Weight: 439.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1ccc(/N=C2\SC(C(=O)NCCc3ccccc3)CC(=O)N2C)cc1
Standard InChI: InChI=1S/C23H25N3O4S/c1-3-30-22(29)17-9-11-18(12-10-17)25-23-26(2)20(27)15-19(31-23)21(28)24-14-13-16-7-5-4-6-8-16/h4-12,19H,3,13-15H2,1-2H3,(H,24,28)/b25-23-
Standard InChI Key: FCJYLVGFQLVFCN-BZZOAKBMSA-N
Associated Targets(Human)
DNA polymerase beta 23632 Activities
Glycoprotein hormones alpha chain 29278 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 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: 439.54 | Molecular Weight (Monoisotopic): 439.1566 | AlogP: 3.17 | #Rotatable Bonds: 7 |
| Polar Surface Area: 88.07 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.59 | CX LogP: 3.72 | CX LogD: 3.72 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.67 | Np Likeness Score: -1.06 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):