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ID: ALA1370547
Max Phase: Preclinical
Molecular Formula: C14H19N3OS2
Molecular Weight: 309.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1CCc2sc(C(=O)NN=C(S)NC3CC3)cc2C1
Standard InChI: InChI=1S/C14H19N3OS2/c1-8-2-5-11-9(6-8)7-12(20-11)13(18)16-17-14(19)15-10-3-4-10/h7-8,10H,2-6H2,1H3,(H,16,18)(H2,15,17,19)
Standard InChI Key: NBOUTRKOXGIXKZ-UHFFFAOYSA-N
Associated Targets(Human)
RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)
NPC1 Tchem Niemann-Pick C1 protein (18985 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)
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Associated Targets(non-human)
Rorc Nuclear receptor ROR-gamma (89407 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: 309.46 | Molecular Weight (Monoisotopic): 309.0970 | AlogP: 2.56 | #Rotatable Bonds: 3 |
| Polar Surface Area: 53.49 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.94 | CX Basic pKa: 2.50 | CX LogP: 3.82 | CX LogD: 3.31 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.35 | Np Likeness Score: -1.79 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):