| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3644012
Max Phase: Preclinical
Molecular Formula: C21H24N6OS
Molecular Weight: 408.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc2c(s1)CN(c1ncc(-c3cccc(CN(C)C(=O)CN)c3)cn1)CC2
Standard InChI: InChI=1S/C21H24N6OS/c1-14-25-18-6-7-27(13-19(18)29-14)21-23-10-17(11-24-21)16-5-3-4-15(8-16)12-26(2)20(28)9-22/h3-5,8,10-11H,6-7,9,12-13,22H2,1-2H3
Standard InChI Key: WAELLVNPVPWJLP-UHFFFAOYSA-N
Associated Targets(Human)
Amine oxidase, copper containing 450 Activities
Associated Targets(non-human)
Amine oxidase, copper containing 122 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: 408.53 | Molecular Weight (Monoisotopic): 408.1732 | AlogP: 2.39 | #Rotatable Bonds: 5 |
| Polar Surface Area: 88.24 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.13 | CX LogP: 1.44 | CX LogD: 0.63 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.70 | Np Likeness Score: -1.72 |
References
| 1. (2014) Glycine compound, |
Source
Source(1):