| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3718838
Max Phase: Preclinical
Molecular Formula: C23H23NO3
Molecular Weight: 361.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(C(=O)NC2(C(=O)O)Cc3ccccc3C2)c1/C=C/C1CC1
Standard InChI: InChI=1S/C23H23NO3/c1-15-5-4-8-20(19(15)12-11-16-9-10-16)21(25)24-23(22(26)27)13-17-6-2-3-7-18(17)14-23/h2-8,11-12,16H,9-10,13-14H2,1H3,(H,24,25)(H,26,27)/b12-11+
Standard InChI Key: MCKNHMQFPZQZNR-VAWYXSNFSA-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: 361.44 | Molecular Weight (Monoisotopic): 361.1678 | AlogP: 3.77 | #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: 3.71 | CX Basic pKa: | CX LogP: 4.77 | CX LogD: 1.47 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.85 | Np Likeness Score: -0.06 |
References
| 1. (2010) Substituted benzoylamino-indan-2-carboxylic acids and related compounds, |
Source
Source(1):