| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA551917
Max Phase: Preclinical
Molecular Formula: C28H27ClFN3O
Molecular Weight: 476.00
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc2c(c1)NC(c1c(F)cccc1Cl)C1=C(CC(c3ccc(N(C)C)cc3)CC1=O)N2
Standard InChI: InChI=1S/C28H27ClFN3O/c1-16-7-12-22-23(13-16)32-28(26-20(29)5-4-6-21(26)30)27-24(31-22)14-18(15-25(27)34)17-8-10-19(11-9-17)33(2)3/h4-13,18,28,31-32H,14-15H2,1-3H3
Standard InChI Key: CPBYIULRURBMEX-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: 476.00 | Molecular Weight (Monoisotopic): 475.1827 | AlogP: 6.83 | #Rotatable Bonds: 3 |
| Polar Surface Area: 44.37 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.30 | CX Basic pKa: 4.91 | CX LogP: 5.77 | CX LogD: 5.77 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.44 | Np Likeness Score: -1.17 |
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):