| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3716043
Max Phase: Preclinical
Molecular Formula: C21H22FNO3
Molecular Weight: 355.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCc1c(C)cccc1C(=O)NC1(C(=O)O)Cc2ccc(F)cc2C1
Standard InChI: InChI=1S/C21H22FNO3/c1-3-5-17-13(2)6-4-7-18(17)19(24)23-21(20(25)26)11-14-8-9-16(22)10-15(14)12-21/h4,6-10H,3,5,11-12H2,1-2H3,(H,23,24)(H,25,26)
Standard InChI Key: JGXLGRFTGRPCTJ-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: 355.41 | Molecular Weight (Monoisotopic): 355.1584 | AlogP: 3.44 | #Rotatable Bonds: 5 |
| 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: 3.87 | CX Basic pKa: | CX LogP: 4.93 | CX LogD: 1.70 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.86 | Np Likeness Score: -0.70 |
References
| 1. (2010) Substituted benzoylamino-indan-2-carboxylic acids and related compounds, |
Source
Source(1):