| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA563540
Max Phase: Preclinical
Molecular Formula: C19H16ClFN2O
Molecular Weight: 342.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc2c(c1)NC(c1c(F)cccc1Cl)C1=C(CCC1=O)N2
Standard InChI: InChI=1S/C19H16ClFN2O/c1-10-5-6-13-15(9-10)23-19(17-11(20)3-2-4-12(17)21)18-14(22-13)7-8-16(18)24/h2-6,9,19,22-23H,7-8H2,1H3
Standard InChI Key: HILJHBLCECGBDL-UHFFFAOYSA-N
Associated Targets(Human)
NMBR Tchem Neuromedin B receptor (236 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: 342.80 | Molecular Weight (Monoisotopic): 342.0935 | AlogP: 4.98 | #Rotatable Bonds: 1 |
| Polar Surface Area: 41.13 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.31 | CX Basic pKa: 2.52 | CX LogP: 3.80 | CX LogD: 3.80 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.77 | Np Likeness Score: -1.20 |
References
| 1. Fu J, Shuttleworth SJ, Connors RV, Chai A, Coward P.. (2009) Discovery and optimization of a novel Neuromedin B receptor antagonist., 19 (15): [PMID:19553112] [10.1016/j.bmcl.2009.05.124] |
Source
Source(1):