| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4082470
Max Phase: Preclinical
Molecular Formula: C22H27FN6O9
Molecular Weight: 388.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc(N2CCOCC2)ncc1-c1cccc(COC(=O)NC(=N)N)c1F.O=C(O)[C@H](O)[C@@H](O)C(=O)O
Standard InChI: InChI=1S/C18H21FN6O3.C4H6O6/c1-11-14(9-22-17(23-11)25-5-7-27-8-6-25)13-4-2-3-12(15(13)19)10-28-18(26)24-16(20)21;5-1(3(7)8)2(6)4(9)10/h2-4,9H,5-8,10H2,1H3,(H4,20,21,24,26);1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
Standard InChI Key: SVZQVNHQXRKSAJ-LREBCSMRSA-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: 388.40 | Molecular Weight (Monoisotopic): 388.1659 | AlogP: 1.55 | #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: 7.84 | CX LogP: 1.60 | CX LogD: 1.03 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.54 | Np Likeness Score: -1.33 |
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):