| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3596494
Max Phase: Preclinical
Molecular Formula: C30H31F3N2O
Molecular Weight: 492.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)N1CCC(COCc2cc(-c3ccc(C#N)cc3)cc(C(F)(F)F)c2)(c2ccccc2)CC1
Standard InChI: InChI=1S/C30H31F3N2O/c1-22(2)35-14-12-29(13-15-35,27-6-4-3-5-7-27)21-36-20-24-16-26(18-28(17-24)30(31,32)33)25-10-8-23(19-34)9-11-25/h3-11,16-18,22H,12-15,20-21H2,1-2H3
Standard InChI Key: IMGUYNHHTVEEHW-UHFFFAOYSA-N
Associated Targets(non-human)
Substance-P receptor 55 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: 492.59 | Molecular Weight (Monoisotopic): 492.2388 | AlogP: 7.20 | #Rotatable Bonds: 7 |
| Polar Surface Area: 36.26 | Molecular Species: BASE | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.55 | CX LogP: 7.00 | CX LogD: 4.87 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.35 | Np Likeness Score: -0.90 |
References
| 1. Degnan AP, Tora GO, Han Y, Rajamani R, Bertekap R, Krause R, Davis CD, Hu J, Morgan D, Taylor SJ, Krause K, Li YW, Mattson G, Cunningham MA, Taber MT, Lodge NJ, Bronson JJ, Gillman KW, Macor JE.. (2015) Biaryls as potent, tunable dual neurokinin 1 receptor antagonists and serotonin transporter inhibitors., 25 (15): [PMID:26048800] [10.1016/j.bmcl.2015.04.098] |
Source
Source(1):