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ID: ALA1305927
Max Phase: Preclinical
Molecular Formula: C17H17N3O2S
Molecular Weight: 327.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(Nc2nc(C)nc3sc4c(c23)CCC4)cc1O
Standard InChI: InChI=1S/C17H17N3O2S/c1-9-18-16(20-10-6-7-13(22-2)12(21)8-10)15-11-4-3-5-14(11)23-17(15)19-9/h6-8,21H,3-5H2,1-2H3,(H,18,19,20)
Standard InChI Key: HHGGLHHWJITQJW-UHFFFAOYSA-N
Associated Targets(Human)
MAPT Tclin Microtubule-associated protein tau (95507 Activities)
GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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HEK293 (82097 Activities)
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GMNN Tbio Geminin (128009 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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APOBEC3G Tchem DNA dC->dU-editing enzyme APOBEC-3G (12481 Activities)
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APOBEC3F Tbio DNA dC->dU-editing enzyme APOBEC-3F (14861 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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TDP1 Tchem 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
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Properties
| Molecular Weight: 327.41 | Molecular Weight (Monoisotopic): 327.1041 | AlogP: 3.95 | #Rotatable Bonds: 3 |
| Polar Surface Area: 67.27 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.05 | CX Basic pKa: 3.96 | CX LogP: 4.34 | CX LogD: 4.34 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.76 | Np Likeness Score: -1.76 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):