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ID: ALA204245
Max Phase: Preclinical
Molecular Formula: C16H9N3O6
Molecular Weight: 339.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1NC(=O)c2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc2C1=O
Standard InChI: InChI=1S/C16H9N3O6/c20-13-11-6-3-9(7-12(11)15(22)18-16(13)23)17-14(21)8-1-4-10(5-2-8)19(24)25/h1-7H,(H,17,21)(H,18,22,23)
Standard InChI Key: NGYGGBLAVBSGBJ-UHFFFAOYSA-N
Associated Targets(Human)
CASP3 Tchem Caspase-3 (3632 Activities)
CAPNS1 Tbio Calpain 1 (176 Activities)
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PRSS1 Tclin Trypsin (2137 Activities)
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F2 Tclin Thrombin (11687 Activities)
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CASP2 Tchem Caspase-2 (173 Activities)
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CASP6 Tchem Caspase-6 (1213 Activities)
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CASP7 Tchem Caspase-7 (3146 Activities)
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CASP8 Tchem Caspase-8 (1006 Activities)
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Associated Targets(non-human)
Papain (844 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: 339.26 | Molecular Weight (Monoisotopic): 339.0491 | AlogP: 1.30 | #Rotatable Bonds: 3 |
| Polar Surface Area: 135.48 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.56 | CX Basic pKa: | CX LogP: 1.58 | CX LogD: -0.01 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.37 | Np Likeness Score: -1.12 |
References
| 1. Chen YH, Zhang YH, Zhang HJ, Liu DZ, Gu M, Li JY, Wu F, Zhu XZ, Li J, Nan FJ.. (2006) Design, synthesis, and biological evaluation of isoquinoline-1,3,4-trione derivatives as potent caspase-3 inhibitors., 49 (5): [PMID:16509578] [10.1021/jm050896o] |
Source
Source(1):