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ID: ALA1382177
Max Phase: Preclinical
Molecular Formula: C19H13BrN4O6S2
Molecular Weight: 537.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCS(=O)(=O)C1=NN2C(=N)/C(=C\c3ccc(OC(=O)c4ccco4)c(Br)c3)C(=O)N=C2S1
Standard InChI: InChI=1S/C19H13BrN4O6S2/c1-2-32(27,28)19-23-24-15(21)11(16(25)22-18(24)31-19)8-10-5-6-13(12(20)9-10)30-17(26)14-4-3-7-29-14/h3-9,21H,2H2,1H3/b11-8+,21-15?
Standard InChI Key: URVOMQSDEUEVQI-PZRDSRLZSA-N
Associated Targets(Human)
MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
GALK1 Tbio Galactokinase (959 Activities)
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KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)
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POLB Tchem DNA polymerase beta (23632 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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Associated Targets(non-human)
TGR Thioredoxin glutathione reductase (28579 Activities)
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ISPE 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase, chloroplastic (23 Activities)
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Large T antigen (1457 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: 537.37 | Molecular Weight (Monoisotopic): 535.9460 | AlogP: 3.27 | #Rotatable Bonds: 4 |
| Polar Surface Area: 142.46 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.59 | CX LogD: 3.59 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.36 | Np Likeness Score: -1.63 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):