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ID: ALA475959
Max Phase: Preclinical
Molecular Formula: C20H14N2O6
Molecular Weight: 378.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1C=C(Nc2ccccc2C(=O)O)C(=O)C=C1Nc1ccccc1C(=O)O
Standard InChI: InChI=1S/C20H14N2O6/c23-17-10-16(22-14-8-4-2-6-12(14)20(27)28)18(24)9-15(17)21-13-7-3-1-5-11(13)19(25)26/h1-10,21-22H,(H,25,26)(H,27,28)
Standard InChI Key: ZICRATSMKAPMHF-UHFFFAOYSA-N
Associated Targets(Human)
Dynamin-1 215 Activities
Associated Targets(non-human)
NH(3)-dependent NAD(+) synthetase 43 Activities
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Bacillus anthracis 2936 Activities
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Dynamin-2 8 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: 378.34 | Molecular Weight (Monoisotopic): 378.0852 | AlogP: 2.53 | #Rotatable Bonds: 6 |
| Polar Surface Area: 132.80 | Molecular Species: ACID | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.51 | CX Basic pKa: | CX LogP: 3.47 | CX LogD: -3.04 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.56 | Np Likeness Score: 0.12 |
References
| 1. Moro WB, Yang Z, Kane TA, Brouillette CG, Brouillette WJ.. (2009) Virtual screening to identify lead inhibitors for bacterial NAD synthetase (NADs)., 19 (7): [PMID:19249205] [10.1016/j.bmcl.2009.02.034] |
| 2. MacGregor KA, Abdel-Hamid MK, Odell LR, Chau N, Whiting A, Robinson PJ, McCluskey A.. (2014) Development of quinone analogues as dynamin GTPase inhibitors., 85 [PMID:25084145] [10.1016/j.ejmech.2014.06.070] |
Source
Source(1):