ID: ALA2094386
Chembl Id: CHEMBL2094386
PubChem CID: 5337711
Max Phase: Preclinical
Molecular Formula: C15H12O4
Molecular Weight: 256.26
Molecule Type: Small molecule
Associated Items:
Synonyms: DNDI1417019 | CBMicro_009321|4-(2,4-dioxopentan-3-yl)naphthalene-1,2-dione|CHEMBL2094386|SCHEMBL10195777|BDBM188305|DNDI1417019|SMSF0004050|MFCD00552170|AKOS001623108|BIM-0009281.P001|EU-0038787|AH-262/34398020|SR-01000080798|US9073941, 146|SR-01000080798-1
Canonical SMILES: CC(=O)C(C(C)=O)C1=CC(=O)C(=O)c2ccccc21
Standard InChI: InChI=1S/C15H12O4/c1-8(16)14(9(2)17)12-7-13(18)15(19)11-6-4-3-5-10(11)12/h3-7,14H,1-2H3
Standard InChI Key: WWECOBNPQNBCQM-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 256.26 | Molecular Weight (Monoisotopic): 256.0736 | AlogP: 1.63 | #Rotatable Bonds: 3 |
| Polar Surface Area: 68.28 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.02 | CX LogD: 2.02 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.61 | Np Likeness Score: 0.63 |
| 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. (2015) Compounds and methods for treating tuberculosis infection, |
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