| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3717912
Max Phase: Preclinical
Molecular Formula: C22H20F3NO3
Molecular Weight: 403.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)=Cc1c(C(=O)NC2(C(=O)O)Cc3ccccc3C2)cccc1C(F)(F)F
Standard InChI: InChI=1S/C22H20F3NO3/c1-13(2)10-17-16(8-5-9-18(17)22(23,24)25)19(27)26-21(20(28)29)11-14-6-3-4-7-15(14)12-21/h3-10H,11-12H2,1-2H3,(H,26,27)(H,28,29)
Standard InChI Key: DYXHQOILPANHKB-UHFFFAOYSA-N
Associated Targets(Human)
C-X-C chemokine receptor type 5 187 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: 403.40 | Molecular Weight (Monoisotopic): 403.1395 | AlogP: 4.48 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.40 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.98 | CX Basic pKa: | CX LogP: 5.11 | CX LogD: 1.94 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.79 | Np Likeness Score: -0.42 |
References
| 1. (2010) Substituted benzoylamino-indan-2-carboxylic acids and related compounds, |
Source
Source(1):