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ID: ALA1623092
Max Phase: Preclinical
Molecular Formula: C14H13Cl2NO
Molecular Weight: 282.17
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): DNDI1417118
Synonyms from Alternative Forms(1):
Canonical SMILES: NCC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C14H13Cl2NO/c15-12-5-1-10(2-6-12)14(18,9-17)11-3-7-13(16)8-4-11/h1-8,18H,9,17H2
Standard InChI Key: NEBLOWDPQKVZJW-UHFFFAOYSA-N
Associated Targets(Human)
MRC5 9203 Activities
Associated Targets(non-human)
Trypanosoma brucei brucei 13300 Activities
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Biliverdin-producing heme oxygenase 120 Activities
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Heme oxygenase 252 Activities
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Pseudomonas aeruginosa 123386 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: 282.17 | Molecular Weight (Monoisotopic): 281.0374 | AlogP: 3.19 | #Rotatable Bonds: 3 |
| Polar Surface Area: 46.25 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.98 | CX Basic pKa: 9.03 | CX LogP: 3.19 | CX LogD: 1.56 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.91 | Np Likeness Score: -0.49 |
References
| 1. Melissa L. Sykes, Jonathan B. Baell, Marcel Kaiser, Eric Chatelain, Danny Ganame, Jean-Robert Ioset, Vicky M Avery. WEHI/Eskitis Trypanosoma b. brucei screening data, [10.6019/CHEMBL2094269] |
| 2. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds, [10.6019/CHEMBL3301361] |
| 3. (2013) Heme oxygenase inhibitors, screening methods for heme oxygenase inhibitors and methods of use of heme oxygenase inhibitors for antimicrobial therapy, |
Source
Source(3):