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ID: ALA3214394
Max Phase: Preclinical
Molecular Formula: C21H22FN3O4S
Molecular Weight: 431.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CCN2C(=O)CC(C(N)=O)S/C2=N\c2ccc(F)cc2)cc1OC
Standard InChI: InChI=1S/C21H22FN3O4S/c1-28-16-8-3-13(11-17(16)29-2)9-10-25-19(26)12-18(20(23)27)30-21(25)24-15-6-4-14(22)5-7-15/h3-8,11,18H,9-10,12H2,1-2H3,(H2,23,27)/b24-21-
Standard InChI Key: GBNDADKKVZCDAO-FLFQWRMESA-N
Associated Targets(Human)
DNA polymerase beta 23632 Activities
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
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Aberrant vpr protein 14595 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: 431.49 | Molecular Weight (Monoisotopic): 431.1315 | AlogP: 2.89 | #Rotatable Bonds: 7 |
| Polar Surface Area: 94.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.74 | CX LogP: 2.97 | CX LogD: 2.97 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.73 | Np Likeness Score: -1.12 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):