| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA421939
Max Phase: Preclinical
Molecular Formula: C22H12N4O2
Molecular Weight: 364.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1c2nccnc2C(=O)c2nc(-c3ccccc3)c(-c3ccccc3)nc21
Standard InChI: InChI=1S/C22H12N4O2/c27-21-17-18(24-12-11-23-17)22(28)20-19(21)25-15(13-7-3-1-4-8-13)16(26-20)14-9-5-2-6-10-14/h1-12H
Standard InChI Key: ZWVIIYVFKQKEDT-UHFFFAOYSA-N
Associated Targets(Human)
PC-14 387 Activities
MKN-45 2102 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 364.36 | Molecular Weight (Monoisotopic): 364.0960 | AlogP: 3.38 | #Rotatable Bonds: 2 |
| Polar Surface Area: 85.70 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.66 | CX LogD: 3.66 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.48 | Np Likeness Score: -0.25 |
References
| 1. Yoo HW, Suh ME, Park SW.. (1998) Synthesis and cytotoxicity of 2-methyl-4, 9-dihydro-1-substituted-1H-imidazo[4,5-g]quinoxaline-4,9-diones and 2,3-disubstituted-5,10-pyrazino[2,3-g]quinoxalinediones., 41 (24): [PMID:9822542] [10.1021/jm970695n] |
Source
Source(1):