| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4097484
Max Phase: Preclinical
Molecular Formula: C17H21Cl3N6O3
Molecular Weight: 390.83
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.Cl.N=C(N)NC(=O)OCc1cccc(-c2cnc(N3CCOCC3)nc2)c1Cl
Standard InChI: InChI=1S/C17H19ClN6O3.2ClH/c18-14-11(10-27-17(25)23-15(19)20)2-1-3-13(14)12-8-21-16(22-9-12)24-4-6-26-7-5-24;;/h1-3,8-9H,4-7,10H2,(H4,19,20,23,25);2*1H
Standard InChI Key: YHAGWBYGXBRHER-UHFFFAOYSA-N
Associated Targets(Human)
Amine oxidase, copper containing 450 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 390.83 | Molecular Weight (Monoisotopic): 390.1207 | AlogP: 1.75 | #Rotatable Bonds: 4 |
| Polar Surface Area: 126.45 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.46 | CX Basic pKa: 7.83 | CX LogP: 1.93 | CX LogD: 1.37 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.54 | Np Likeness Score: -1.14 |
References
| 1. Yamaki S, Yamada H, Nagashima A, Kondo M, Shimada Y, Kadono K, Yoshihara K.. (2017) Synthesis and structure activity relationships of carbamimidoylcarbamate derivatives as novel vascular adhesion protein-1 inhibitors., 25 (21): [PMID:28988626] [10.1016/j.bmc.2017.09.036] |
Source
Source(1):