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ID: ALA1309096
Max Phase: Preclinical
Molecular Formula: C15H16N4O2S2
Molecular Weight: 348.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(C(=O)Nc2nnc(SCC(=O)NC3CC3)s2)c1
Standard InChI: InChI=1S/C15H16N4O2S2/c1-9-3-2-4-10(7-9)13(21)17-14-18-19-15(23-14)22-8-12(20)16-11-5-6-11/h2-4,7,11H,5-6,8H2,1H3,(H,16,20)(H,17,18,21)
Standard InChI Key: YZGVLJDETCFOHJ-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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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)
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Associated Targets(non-human)
stx1 Shiga toxin (517 Activities)
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Plasmodium falciparum (966862 Activities)
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Luciferin 4-monooxygenase (66902 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: 348.45 | Molecular Weight (Monoisotopic): 348.0715 | AlogP: 2.47 | #Rotatable Bonds: 6 |
| Polar Surface Area: 83.98 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.97 | CX Basic pKa: | CX LogP: 2.40 | CX LogD: 2.39 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.62 | Np Likeness Score: -2.92 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):