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ID: ALA4862110
Max Phase: Preclinical
Molecular Formula: C20H20N4O4
Molecular Weight: 380.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)NNC(=O)Cn1c(=O)c(Cc2ccccc2)nc2ccccc21
Standard InChI: InChI=1S/C20H20N4O4/c1-2-28-20(27)23-22-18(25)13-24-17-11-7-6-10-15(17)21-16(19(24)26)12-14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3,(H,22,25)(H,23,27)
Standard InChI Key: GPEPITOWXAKOSB-UHFFFAOYSA-N
Associated Targets(Human)
HCT-116 91556 Activities
Matrix metalloproteinase 9 6779 Activities
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Monoamine oxidase A 11911 Activities
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Monoamine oxidase B 8835 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 380.40 | Molecular Weight (Monoisotopic): 380.1485 | AlogP: 1.76 | #Rotatable Bonds: 5 |
| Polar Surface Area: 102.32 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.08 | CX Basic pKa: 0.76 | CX LogP: 1.99 | CX LogD: 1.98 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.66 | Np Likeness Score: -1.43 |
References
| 1. Ayoup MS, Abu-Serie MM, Awad LF, Teleb M, Ragab HM, Amer A.. (2021) Halting colorectal cancer metastasis via novel dual nanomolar MMP-9/MAO-A quinoxaline-based inhibitors; design, synthesis, and evaluation., 222 [PMID:34116327] [10.1016/j.ejmech.2021.113558] |
Source
Source(1):