| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA550567
Max Phase: Preclinical
Molecular Formula: C25H24F4N2O
Molecular Weight: 444.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc2c(c1)NC(c1c(F)cccc1C(F)(F)F)C1=C(CC3(CCCC3)CC1=O)N2
Standard InChI: InChI=1S/C25H24F4N2O/c1-14-7-8-17-18(11-14)31-23(21-15(25(27,28)29)5-4-6-16(21)26)22-19(30-17)12-24(13-20(22)32)9-2-3-10-24/h4-8,11,23,30-31H,2-3,9-10,12-13H2,1H3
Standard InChI Key: DOAKAPZVAOXJFN-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: 444.47 | Molecular Weight (Monoisotopic): 444.1825 | AlogP: 6.91 | #Rotatable Bonds: 1 |
| Polar Surface Area: 41.13 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.30 | CX Basic pKa: 2.51 | CX LogP: 5.53 | CX LogD: 5.53 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.47 | Np Likeness Score: -0.77 |
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):