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ID: ALA1552770
Max Phase: Preclinical
Molecular Formula: C15H10Br2N2O
Molecular Weight: 394.07
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1CN=C(c2cccc(Br)c2)c2cc(Br)ccc2N1
Standard InChI: InChI=1S/C15H10Br2N2O/c16-10-3-1-2-9(6-10)15-12-7-11(17)4-5-13(12)19-14(20)8-18-15/h1-7H,8H2,(H,19,20)
Standard InChI Key: DXCMGHBGLWKNQJ-UHFFFAOYSA-N
Associated Targets(Human)
KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)
GBA1 Tclin Beta-glucocerebrosidase (14647 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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HEK293 (82097 Activities)
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GMNN Tbio Geminin (128009 Activities)
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APOBEC3F Tbio DNA dC->dU-editing enzyme APOBEC-3F (14861 Activities)
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APOBEC3G Tchem DNA dC->dU-editing enzyme APOBEC-3G (12481 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 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: 394.07 | Molecular Weight (Monoisotopic): 391.9160 | AlogP: 4.00 | #Rotatable Bonds: 1 |
| Polar Surface Area: 41.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.29 | CX Basic pKa: 2.35 | CX LogP: 4.15 | CX LogD: 4.15 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.78 | Np Likeness Score: -0.49 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):