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ID: ALA1497367
Max Phase: Preclinical
Molecular Formula: C25H26N4O3S
Molecular Weight: 462.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)c2cc3c(=O)n4cccc(C)c4nc3n(C3CCCCC3)c2=N)cc1
Standard InChI: InChI=1S/C25H26N4O3S/c1-16-10-12-19(13-11-16)33(31,32)21-15-20-24(29(22(21)26)18-8-4-3-5-9-18)27-23-17(2)7-6-14-28(23)25(20)30/h6-7,10-15,18,26H,3-5,8-9H2,1-2H3
Standard InChI Key: FVJXDTBNSYDNFS-UHFFFAOYSA-N
Associated Targets(Human)
Histone-lysine N-methyltransferase MLL 17327 Activities
Importin subunit alpha-2 14 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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TAR DNA-binding protein 43 40113 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: 462.58 | Molecular Weight (Monoisotopic): 462.1726 | AlogP: 4.08 | #Rotatable Bonds: 3 |
| Polar Surface Area: 97.29 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.58 | CX LogP: 4.15 | CX LogD: 4.15 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.46 | Np Likeness Score: -1.38 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):