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ID: ALA1342283
Max Phase: Preclinical
Molecular Formula: C18H25Cl2N3O4
Molecular Weight: 418.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)N1CCC(N(CCOC)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1
Standard InChI: InChI=1S/C18H25Cl2N3O4/c1-3-27-18(25)22-8-6-14(7-9-22)23(10-11-26-2)17(24)21-13-4-5-15(19)16(20)12-13/h4-5,12,14H,3,6-11H2,1-2H3,(H,21,24)
Standard InChI Key: NRDLIRIXSWKGGC-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Lethal(3)malignant brain tumor-like protein 1 14536 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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G-protein coupled receptor 55 1594 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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HepG2 196354 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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TAR DNA-binding protein 43 40113 Activities
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Parathyroid hormone receptor 47172 Activities
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Associated Targets(non-human)
Cruzipain 33337 Activities
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Nonstructural protein 1 33327 Activities
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Anthrax lethal factor 7585 Activities
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6-phospho-1-fructokinase 7870 Activities
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Plasmodium falciparum 966862 Activities
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Voltage-gated potassium channel subunit Kv7.2 268 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: 418.32 | Molecular Weight (Monoisotopic): 417.1222 | AlogP: 4.09 | #Rotatable Bonds: 6 |
| Polar Surface Area: 71.11 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.10 | CX Basic pKa: | CX LogP: 2.72 | CX LogD: 2.72 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.76 | Np Likeness Score: -2.12 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):