| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA557707
Max Phase: Preclinical
Molecular Formula: C25H25F3N2OS
Molecular Weight: 458.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc2c(c1)NC(c1ccccc1SC(F)(F)F)C1=C(CC3(CCCC3)CC1=O)N2
Standard InChI: InChI=1S/C25H25F3N2OS/c1-15-8-9-17-18(12-15)30-23(16-6-2-3-7-21(16)32-25(26,27)28)22-19(29-17)13-24(14-20(22)31)10-4-5-11-24/h2-3,6-9,12,23,29-30H,4-5,10-11,13-14H2,1H3
Standard InChI Key: RJHHBWPHDDZAHU-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: 458.55 | Molecular Weight (Monoisotopic): 458.1640 | AlogP: 7.36 | #Rotatable Bonds: 2 |
| Polar Surface Area: 41.13 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.25 | CX Basic pKa: 2.60 | CX LogP: 6.48 | CX LogD: 6.47 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.46 | Np Likeness Score: -0.75 |
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):