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ID: ALA1572588
Max Phase: Preclinical
Molecular Formula: C18H18Cl2FN3O3S
Molecular Weight: 446.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(Cl)cc1Cl)NC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
Standard InChI: InChI=1S/C18H18Cl2FN3O3S/c19-12-1-6-17(16(20)11-12)23-18(25)22-14-7-9-24(10-8-14)28(26,27)15-4-2-13(21)3-5-15/h1-6,11,14H,7-10H2,(H2,22,23,25)
Standard InChI Key: MEWBGMHSKOIZCC-UHFFFAOYSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
Neuropeptide Y receptor type 2 3731 Activities
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Microtubule-associated protein tau 95507 Activities
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Neuropeptide Y receptor type 1 5019 Activities
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Neuropeptide S receptor 15785 Activities
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HEK293 82097 Activities
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Nuclear factor erythroid 2-related factor 2 95332 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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Ataxin-2 54410 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
mRNA interferase MazF 968 Activities
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Plasmodium falciparum 966862 Activities
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MEF 1005 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: 446.33 | Molecular Weight (Monoisotopic): 445.0430 | AlogP: 4.11 | #Rotatable Bonds: 4 |
| Polar Surface Area: 78.51 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.17 | CX Basic pKa: | CX LogP: 3.32 | CX LogD: 3.32 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.74 | Np Likeness Score: -2.48 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):