| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3644016
Max Phase: Preclinical
Molecular Formula: C18H23N5O3S
Molecular Weight: 389.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(Cc1cccc(-c2cnc(N3CCS(=O)(=O)CC3)nc2)c1)C(=O)CN
Standard InChI: InChI=1S/C18H23N5O3S/c1-22(17(24)10-19)13-14-3-2-4-15(9-14)16-11-20-18(21-12-16)23-5-7-27(25,26)8-6-23/h2-4,9,11-12H,5-8,10,13,19H2,1H3
Standard InChI Key: FREZDGCRHGKROQ-UHFFFAOYSA-N
Associated Targets(Human)
Amine oxidase, copper containing 450 Activities
Associated Targets(non-human)
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: 389.48 | Molecular Weight (Monoisotopic): 389.1522 | AlogP: 0.30 | #Rotatable Bonds: 5 |
| Polar Surface Area: 109.49 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.13 | CX LogP: -0.61 | CX LogD: -1.42 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.78 | Np Likeness Score: -1.67 |
References
| 1. (2014) Glycine compound, |
Source
Source(1):