| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA552189
Max Phase: Preclinical
Molecular Formula: C22H22ClFN2O
Molecular Weight: 384.88
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc2c(c1)NC(c1c(F)cccc1Cl)C1=C(CC(C)(C)CC1=O)N2
Standard InChI: InChI=1S/C22H22ClFN2O/c1-12-7-8-15-16(9-12)26-21(19-13(23)5-4-6-14(19)24)20-17(25-15)10-22(2,3)11-18(20)27/h4-9,21,25-26H,10-11H2,1-3H3
Standard InChI Key: RHZHUVHAOMPSGO-UHFFFAOYSA-N
Associated Targets(Human)
NMBR Tchem Neuromedin B receptor (236 Activities)
GRPR Tchem Gastrin releasing peptide receptor (289 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 384.88 | Molecular Weight (Monoisotopic): 384.1405 | AlogP: 6.01 | #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: 11.31 | CX Basic pKa: 2.52 | CX LogP: 4.83 | CX LogD: 4.83 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.63 | Np Likeness Score: -1.16 |
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):