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ID: ALA1348846
Max Phase: Preclinical
Molecular Formula: C15H8ClF3N4O4
Molecular Weight: 400.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(c1ncc(C(F)(F)F)cc1Cl)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
Standard InChI: InChI=1S/C15H8ClF3N4O4/c1-21(12-9(16)5-7(6-20-12)15(17,18)19)22-13(24)8-3-2-4-10(23(26)27)11(8)14(22)25/h2-6H,1H3
Standard InChI Key: FBRBBVRDKPVDRJ-UHFFFAOYSA-N
Associated Targets(Human)
TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
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Associated Targets(non-human)
Plasmodium falciparum (966862 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
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Properties
| Molecular Weight: 400.70 | Molecular Weight (Monoisotopic): 400.0186 | AlogP: 3.31 | #Rotatable Bonds: 3 |
| Polar Surface Area: 96.65 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.07 | CX LogP: 3.64 | CX LogD: 3.64 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.45 | Np Likeness Score: -1.56 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):