| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3718468
Max Phase: Preclinical
Molecular Formula: C23H22FNO3
Molecular Weight: 379.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(C(=O)NC2(C(=O)O)Cc3ccc(F)cc3C2)c1C1=CCCC1
Standard InChI: InChI=1S/C23H22FNO3/c1-14-5-4-8-19(20(14)15-6-2-3-7-15)21(26)25-23(22(27)28)12-16-9-10-18(24)11-17(16)13-23/h4-6,8-11H,2-3,7,12-13H2,1H3,(H,25,26)(H,27,28)
Standard InChI Key: SSCNSRFCMRTGIA-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: 379.43 | Molecular Weight (Monoisotopic): 379.1584 | AlogP: 4.05 | #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: 3.83 | CX Basic pKa: | CX LogP: 4.93 | CX LogD: 1.68 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.84 | Np Likeness Score: -0.55 |
References
| 1. (2010) Substituted benzoylamino-indan-2-carboxylic acids and related compounds, |
Source
Source(1):