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ID: ALA1589508
Max Phase: Preclinical
Molecular Formula: C13H18BrNO2
Molecular Weight: 300.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NC1CCCCCCC1)c1ccc(Br)o1
Standard InChI: InChI=1S/C13H18BrNO2/c14-12-9-8-11(17-12)13(16)15-10-6-4-2-1-3-5-7-10/h8-10H,1-7H2,(H,15,16)
Standard InChI Key: QHJMYECJBHGFHH-UHFFFAOYSA-N
Associated Targets(Human)
microRNA 21 (64692 Activities)
ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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BRCA1 Tchem Breast cancer type 1 susceptibility protein (15908 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)
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Associated Targets(non-human)
NS1 Nonstructural protein 1 (33327 Activities)
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FTL Ferritin light chain (43324 Activities)
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ampC Beta-lactamase AmpC (62480 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
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Properties
| Molecular Weight: 300.20 | Molecular Weight (Monoisotopic): 299.0521 | AlogP: 3.88 | #Rotatable Bonds: 2 |
| Polar Surface Area: 42.24 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.80 | CX Basic pKa: | CX LogP: 3.27 | CX LogD: 3.27 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.90 | Np Likeness Score: -1.47 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):