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ID: ALA3408929
Max Phase: Preclinical
Molecular Formula: C30H31N3O4
Molecular Weight: 497.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)C(Cc1ccccc1)NC(=O)Cn1c(=O)c(Cc2ccccc2)nc2ccccc21
Standard InChI: InChI=1S/C30H31N3O4/c1-30(2,3)37-29(36)25(19-22-14-8-5-9-15-22)32-27(34)20-33-26-17-11-10-16-23(26)31-24(28(33)35)18-21-12-6-4-7-13-21/h4-17,25H,18-20H2,1-3H3,(H,32,34)
Standard InChI Key: MAUGMWIORXNTIA-UHFFFAOYSA-N
Associated Targets(Human)
HCT-116 91556 Activities
Monoamine oxidase A 11911 Activities
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Associated Targets(non-human)
Monoamine oxidase A 484 Activities
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Monoamine oxidase B 894 Activities
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Mus musculus 284745 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: 497.60 | Molecular Weight (Monoisotopic): 497.2315 | AlogP: 4.06 | #Rotatable Bonds: 8 |
| Polar Surface Area: 90.29 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.14 | CX Basic pKa: 0.76 | CX LogP: 4.73 | CX LogD: 4.72 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.37 | Np Likeness Score: -0.76 |
References
| 1. Khattab SN, Abdel Moneim SA, Bekhit AA, El Massry AM, Hassan SY, El-Faham A, Ali Ahmed HE, Amer A.. (2015) Exploring new selective 3-benzylquinoxaline-based MAO-A inhibitors: design, synthesis, biological evaluation and docking studies., 93 [PMID:25707011] [10.1016/j.ejmech.2015.02.020] |
| 2. 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):