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ID: ALA1349353
Max Phase: Preclinical
Molecular Formula: C25H24ClFN2O4
Molecular Weight: 470.93
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C(=O)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)C21CC(c2ccc(Cl)cc2)=NO1
Standard InChI: InChI=1S/C25H24ClFN2O4/c1-15(2)23(31)29-11-9-24(10-12-29)25(22(30)19-13-18(27)7-8-21(19)32-24)14-20(28-33-25)16-3-5-17(26)6-4-16/h3-8,13,15H,9-12,14H2,1-2H3
Standard InChI Key: DRFRKBFXLIYSKF-UHFFFAOYSA-N
Associated Targets(Human)
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
Relaxin receptor 1 6345 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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DNA polymerase iota 116820 Activities
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Geminin 128009 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Associated Targets(non-human)
Nonstructural protein 1 33327 Activities
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Plasmodium falciparum 966862 Activities
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Multidrug resistance protein CDR1 48 Activities
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Benomyl/methotrexate resistance protein 37 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: 470.93 | Molecular Weight (Monoisotopic): 470.1409 | AlogP: 4.63 | #Rotatable Bonds: 2 |
| Polar Surface Area: 68.20 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.15 | CX LogP: 4.22 | CX LogD: 4.22 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.64 | Np Likeness Score: -0.48 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):