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ID: ALA1734451
Max Phase: Preclinical
Molecular Formula: C11H10Cl2N2O
Molecular Weight: 257.12
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=NNC(=O)C1Cc1c(Cl)cccc1Cl
Standard InChI: InChI=1S/C11H10Cl2N2O/c1-6-7(11(16)15-14-6)5-8-9(12)3-2-4-10(8)13/h2-4,7H,5H2,1H3,(H,15,16)
Standard InChI Key: TXHQWCFMWNZIHV-UHFFFAOYSA-N
Associated Targets(Human)
DNA polymerase iota 116820 Activities
Glutaminase kidney isoform, mitochondrial 16997 Activities
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Associated Targets(non-human)
Protein RecA 2211 Activities
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Replicative DNA helicase 4206 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: 257.12 | Molecular Weight (Monoisotopic): 256.0170 | AlogP: 2.66 | #Rotatable Bonds: 2 |
| 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: 11.77 | CX Basic pKa: 0.17 | CX LogP: 2.97 | CX LogD: 2.97 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.87 | Np Likeness Score: -0.67 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):