| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA91036
Max Phase: Preclinical
Molecular Formula: C22H28F3N5O2
Molecular Weight: 451.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)C(=O)c1cccnc1NCCCN1CCN(c2ccccc2OC(F)(F)F)CC1
Standard InChI: InChI=1S/C22H28F3N5O2/c1-28(2)21(31)17-7-5-10-26-20(17)27-11-6-12-29-13-15-30(16-14-29)18-8-3-4-9-19(18)32-22(23,24)25/h3-5,7-10H,6,11-16H2,1-2H3,(H,26,27)
Standard InChI Key: YJFIAQMOQRSFTJ-UHFFFAOYSA-N
Associated Targets(non-human)
Alpha-1a adrenergic receptor 209 Activities
Alpha-1d adrenergic receptor 1475 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 |
|---|
Properties
| Molecular Weight: 451.49 | Molecular Weight (Monoisotopic): 451.2195 | AlogP: 3.31 | #Rotatable Bonds: 8 |
| Polar Surface Area: 60.94 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.52 | CX LogP: 4.02 | CX LogD: 3.65 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.62 | Np Likeness Score: -1.77 |
References
| 1. Elworthy TR, Ford AP, Bantle GW, Morgans DJ, Ozer RS, Palmer WS, Repke DB, Romero M, Sandoval L, Sjogren EB, Talamás FX, Vazquez A, Wu H, Arredondo NF, Blue DR, DeSousa A, Gross LM, Kava MS, Lesnick JD, Vimont RL, Williams TJ, Zhu QM, Pfister JR, Clarke DE.. (1997) N-arylpiperazinyl-N'-propylamino derivatives of heteroaryl amides as functional uroselective alpha 1-adrenoceptor antagonists., 40 (17): [PMID:9276013] [10.1021/jm970166j] |
Source
Source(1):