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ID: ALA1589540
Max Phase: Preclinical
Molecular Formula: C15H14BrNO
Molecular Weight: 304.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C(=O)CNc2ccc(Br)cc2)cc1
Standard InChI: InChI=1S/C15H14BrNO/c1-11-2-4-12(5-3-11)15(18)10-17-14-8-6-13(16)7-9-14/h2-9,17H,10H2,1H3
Standard InChI Key: WTTXLGNHKBNWNW-UHFFFAOYSA-N
Associated Targets(Human)
Huntingtin 19182 Activities
Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Type-1 angiotensin II receptor 5176 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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HEK293 82097 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Associated Targets(non-human)
Cruzipain 33337 Activities
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Beta-galactosidase 1278 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
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Mechanisms of Action
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Properties
| Molecular Weight: 304.19 | Molecular Weight (Monoisotopic): 303.0259 | AlogP: 4.05 | #Rotatable Bonds: 4 |
| Polar Surface Area: 29.10 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.57 | CX LogP: 3.96 | CX LogD: 3.96 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.86 | Np Likeness Score: -1.20 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):