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ID: ALA3824249
Max Phase: Preclinical
Molecular Formula: C22H19Cl2N3O4
Molecular Weight: 460.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(-c3ccc(NC(N)=O)cc3)c2)c(Cl)c1
Standard InChI: InChI=1S/C22H19Cl2N3O4/c1-2-20(29)26-14-9-17(23)21(18(24)10-14)31-15-7-8-19(28)16(11-15)12-3-5-13(6-4-12)27-22(25)30/h3-11,28H,2H2,1H3,(H,26,29)(H3,25,27,30)
Standard InChI Key: ULXKYEOCXYPCJV-UHFFFAOYSA-N
Associated Targets(Human)
EPHX2 Tchem Epoxide hydratase (3844 Activities)
EPHX1 Tchem Epoxide hydrolase 1 (644 Activities)
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Liver microsome (8277 Activities)
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Associated Targets(non-human)
GH3 (79 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: 460.32 | Molecular Weight (Monoisotopic): 459.0753 | AlogP: 6.00 | #Rotatable Bonds: 6 |
| Polar Surface Area: 113.68 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.39 | CX Basic pKa: | CX LogP: 4.87 | CX LogD: 4.86 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.36 | Np Likeness Score: -0.87 |
References
| 1. Kitamura S, Hvorecny KL, Niu J, Hammock BD, Madden DR, Morisseau C.. (2016) Rational Design of Potent and Selective Inhibitors of an Epoxide Hydrolase Virulence Factor from Pseudomonas aeruginosa., 59 (10): [PMID:27120257] [10.1021/acs.jmedchem.6b00173] |
Source
Source(1):