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ID: ALA1375425
Max Phase: Preclinical
Molecular Formula: C15H16BrN3OS
Molecular Weight: 366.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)C1CCN(c2nc(-c3ccc(Br)cc3)cs2)CC1
Standard InChI: InChI=1S/C15H16BrN3OS/c16-12-3-1-10(2-4-12)13-9-21-15(18-13)19-7-5-11(6-8-19)14(17)20/h1-4,9,11H,5-8H2,(H2,17,20)
Standard InChI Key: YWCKNSAYJDPHQO-UHFFFAOYSA-N
Associated Targets(Human)
microRNA 21 (64692 Activities)
RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)
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SMN1 Tchem Survival motor neuron protein (34246 Activities)
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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
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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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Caco-2 (12174 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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HEK293 (82097 Activities)
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BRCA1 Tchem Breast cancer type 1 susceptibility protein (15908 Activities)
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Associated Targets(non-human)
Saccharomyces cerevisiae (19171 Activities)
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Luciferin 4-monooxygenase (66902 Activities)
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ampC Beta-lactamase AmpC (62480 Activities)
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Luciferase (58 Activities)
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Liver (8163 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 |
|---|
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: 366.28 | Molecular Weight (Monoisotopic): 365.0197 | AlogP: 3.27 | #Rotatable Bonds: 3 |
| Polar Surface Area: 59.22 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.14 | CX LogP: 3.49 | CX LogD: 3.49 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.91 | Np Likeness Score: -2.05 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. PubChem BioAssay data set, |
| 4. Xiao J, Marugan JJ, Zheng W, Titus S, Southall N, Cherry JJ, Evans M, Androphy EJ, Austin CP.. (2011) Discovery, synthesis, and biological evaluation of novel SMN protein modulators., 54 (18): [PMID:21819082] [10.1021/jm200497t] |
| 5. PubChem BioAssay data set, |
Source
Source(2):