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ID: ALA2002815
Max Phase: Preclinical
Molecular Formula: C16H14BrN3O4
Molecular Weight: 392.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(C/C=N\OCc1ccc([N+](=O)[O-])cc1)Nc1ccc(Br)cc1
Standard InChI: InChI=1S/C16H14BrN3O4/c17-13-3-5-14(6-4-13)19-16(21)9-10-18-24-11-12-1-7-15(8-2-12)20(22)23/h1-8,10H,9,11H2,(H,19,21)/b18-10-
Standard InChI Key: KWEBIGGBKUVPKA-ZDLGFXPLSA-N
Associated Targets(Human)
MAPT Tclin Microtubule-associated protein tau (95507 Activities)
ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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CRHR2 Tchem Corticotropin-releasing factor receptor 2/Corticotropin-releasing factor-binding protein (4148 Activities)
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GMNN Tbio Geminin (128009 Activities)
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FASN Tchem Fatty acid synthase (3390 Activities)
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CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)
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Associated Targets(non-human)
FTL Ferritin light chain (43324 Activities)
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Methionyl-tRNA synthetase, putative (498 Activities)
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vpr Aberrant vpr protein (14595 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: 392.21 | Molecular Weight (Monoisotopic): 391.0168 | AlogP: 3.89 | #Rotatable Bonds: 7 |
| Polar Surface Area: 93.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.81 | CX Basic pKa: 2.17 | CX LogP: 3.77 | CX LogD: 3.77 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.44 | Np Likeness Score: -1.39 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):