| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4083367
Max Phase: Preclinical
Molecular Formula: C19H28Cl2N6O
Molecular Weight: 354.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.Cl.N=C(N)NCCc1cccc(CCc2cnc(N3CCOCC3)nc2)c1
Standard InChI: InChI=1S/C19H26N6O.2ClH/c20-18(21)22-7-6-16-3-1-2-15(12-16)4-5-17-13-23-19(24-14-17)25-8-10-26-11-9-25;;/h1-3,12-14H,4-11H2,(H4,20,21,22);2*1H
Standard InChI Key: RCTFTHBNYBTSAS-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: 354.46 | Molecular Weight (Monoisotopic): 354.2168 | AlogP: 1.12 | #Rotatable Bonds: 7 |
| Polar Surface Area: 100.15 | Molecular Species: BASE | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 12.22 | CX LogP: 2.24 | CX LogD: -0.18 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.51 | Np Likeness Score: -0.81 |
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):