| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4229237
Max Phase: Preclinical
Molecular Formula: C23H21ClF3N3O3
Molecular Weight: 479.89
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H](NC(=O)c1cc(-c2ccc(Cl)cn2)cc(C(C)(C)O)c1)c1ccc(C(F)(F)F)[n+]([O-])c1
Standard InChI: InChI=1S/C23H21ClF3N3O3/c1-13(14-4-7-20(23(25,26)27)30(33)12-14)29-21(31)16-8-15(9-17(10-16)22(2,3)32)19-6-5-18(24)11-28-19/h4-13,32H,1-3H3,(H,29,31)/t13-/m1/s1
Standard InChI Key: KVJDENFESRCAQM-CYBMUJFWSA-N
Associated Targets(Human)
P2RX3 Tclin P2X purinoceptor 3 (1991 Activities)
CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
UGT1A1 Tchem UDP-glucuronosyltransferase 1-1 (448 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
NR1I2 Tchem Pregnane X receptor (6667 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Rattus norvegicus (775804 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Canis familiaris (36305 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 479.89 | Molecular Weight (Monoisotopic): 479.1224 | AlogP: 4.77 | #Rotatable Bonds: 5 |
| Polar Surface Area: 89.16 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.44 | CX LogP: 3.38 | CX LogD: 3.38 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.41 | Np Likeness Score: -1.09 |
References
| 1. Ginnetti AT, Paone DV, Stauffer SR, Potteiger CM, Shaw AW, Deng J, Mulhearn JJ, Nguyen DN, Segerdell C, Anquandah J, Calamari A, Cheng G, Leitl MD, Liang A, Moore E, Panigel J, Urban M, Wang J, Fillgrove K, Tang C, Cook S, Kane S, Salvatore CA, Graham SL, Burgey CS.. (2018) Identification of second-generation P2X3 antagonists for treatment of pain., 28 (8): [PMID:29548573] [10.1016/j.bmcl.2018.02.039] |
Source
Source(1):