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ID: ALA2392121
Max Phase: Preclinical
Molecular Formula: C17H20ClN5OS
Molecular Weight: 341.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1nc(CCc2ccc(Cc3c[nH]c(N)n3)cc2)cs1.Cl
Standard InChI: InChI=1S/C17H19N5OS.ClH/c1-11(23)20-17-22-14(10-24-17)7-6-12-2-4-13(5-3-12)8-15-9-19-16(18)21-15;/h2-5,9-10H,6-8H2,1H3,(H3,18,19,21)(H,20,22,23);1H
Standard InChI Key: XYQWAISRHSHNND-UHFFFAOYSA-N
Associated Targets(Human)
Monoamine oxidase A 11911 Activities
Monoamine oxidase B 8835 Activities
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Amine oxidase, copper containing 450 Activities
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Associated Targets(non-human)
Rattus norvegicus 775804 Activities
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Amine oxidase, copper containing 122 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: 341.44 | Molecular Weight (Monoisotopic): 341.1310 | AlogP: 2.78 | #Rotatable Bonds: 6 |
| Polar Surface Area: 96.69 | Molecular Species: BASE | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.98 | CX Basic pKa: 9.05 | CX LogP: 1.52 | CX LogD: 1.30 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.64 | Np Likeness Score: -1.01 |
References
| 1. Inoue T, Morita M, Tojo T, Nagashima A, Moritomo A, Miyake H.. (2013) Novel 1H-imidazol-2-amine derivatives as potent and orally active vascular adhesion protein-1 (VAP-1) inhibitors for diabetic macular edema treatment., 21 (13): [PMID:23664164] [10.1016/j.bmc.2013.04.011] |
Source
Source(1):