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ID: ALA1304739
Max Phase: Preclinical
Molecular Formula: C16H24BrNOS
Molecular Weight: 278.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC[N+]12CCC(CC1)C(C(=O)c1cccs1)C2.[Br-]
Standard InChI: InChI=1S/C16H24NOS.BrH/c1-2-3-8-17-9-6-13(7-10-17)14(12-17)16(18)15-5-4-11-19-15;/h4-5,11,13-14H,2-3,6-10,12H2,1H3;1H/q+1;/p-1
Standard InChI Key: ZIASBROBARECDQ-UHFFFAOYSA-M
Associated Targets(Human)
RGS12 Tbio Regulator of G-protein signaling 12 (93 Activities)
KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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KAT2A Tchem Histone acetyltransferase GCN5 (14285 Activities)
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APOBEC3A Tchem Probable DNA dC->dU-editing enzyme APOBEC-3A (890 Activities)
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APOBEC3G Tchem DNA dC->dU-editing enzyme APOBEC-3G (12481 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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Associated Targets(non-human)
TGR Thioredoxin glutathione reductase (28579 Activities)
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Plasmodium falciparum (966862 Activities)
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CCT2 T-complex protein 1 subunit beta (5007 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: 278.44 | Molecular Weight (Monoisotopic): 278.1573 | AlogP: 3.59 | #Rotatable Bonds: 5 |
| Polar Surface Area: 17.07 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -0.94 | CX LogD: -0.94 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.59 | Np Likeness Score: -0.20 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):