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ID: ALA1288605
Max Phase: Preclinical
Molecular Formula: C12H6Cl2N2O3
Molecular Weight: 297.10
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: [O-][n+]1c2ccc(O)cc2[n+]([O-])c2cc(Cl)c(Cl)cc21
Standard InChI: InChI=1S/C12H6Cl2N2O3/c13-7-4-11-12(5-8(7)14)16(19)10-3-6(17)1-2-9(10)15(11)18/h1-5,17H
Standard InChI Key: SPDZOGVSSSQFAS-UHFFFAOYSA-N
Associated Targets(Human)
Triosephosphate isomerase 22 Activities
Associated Targets(non-human)
V79 1637 Activities
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Calf thymus DNA 4845 Activities
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Triosephosphate isomerase, glycosomal 493 Activities
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Trypanosoma cruzi 99888 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: 297.10 | Molecular Weight (Monoisotopic): 295.9755 | AlogP: 2.27 | #Rotatable Bonds: 0 |
| Polar Surface Area: 74.11 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.05 | CX Basic pKa: 2.79 | CX LogP: 2.09 | CX LogD: 0.82 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.39 | Np Likeness Score: -0.05 |
References
| 1. Lavaggi ML, Nieves M, Cabrera M, Olea-Azar C, López de Ceráin A, Monge A, Cerecetto H, González M.. (2010) Structural modifications on the phenazine N,N'-dioxide-scaffold looking for new selective hypoxic cytotoxins., 45 (11): [PMID:20846761] [10.1016/j.ejmech.2010.08.061] |
| 2. Alvarez G, Aguirre-López B, Varela J, Cabrera M, Merlino A, López GV, Lavaggi ML, Porcal W, Di Maio R, González M, Cerecetto H, Cabrera N, Pérez-Montfort R, de Gómez-Puyou MT, Gómez-Puyou A.. (2010) Massive screening yields novel and selective Trypanosoma cruzi triosephosphate isomerase dimer-interface-irreversible inhibitors with anti-trypanosomal activity., 45 (12): [PMID:20889239] [10.1016/j.ejmech.2010.09.034] |
Source
Source(1):