| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4243248
Max Phase: Preclinical
Molecular Formula: C26H25ClN2S
Molecular Weight: 397.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[n+]1c(/C=C/C=C/N2CCCc3ccccc32)sc2ccc3ccccc3c21.[Cl-]
Standard InChI: InChI=1S/C26H25N2S.ClH/c1-2-28-25(29-24-17-16-20-10-3-5-13-22(20)26(24)28)15-7-8-18-27-19-9-12-21-11-4-6-14-23(21)27;/h3-8,10-11,13-18H,2,9,12,19H2,1H3;1H/q+1;/p-1
Standard InChI Key: OOWVSTOMAQDMOU-UHFFFAOYSA-M
Associated Targets(Human)
Integrin alpha-M/beta-2 32 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: 397.57 | Molecular Weight (Monoisotopic): 397.1733 | AlogP: 6.34 | #Rotatable Bonds: 4 |
| Polar Surface Area: 7.12 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.65 | CX LogP: 2.52 | CX LogD: 2.52 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.29 | Np Likeness Score: -0.37 |
References
| 1. Iyer A, Xu W, Reid RC, Fairlie DP.. (2018) Chemical Approaches to Modulating Complement-Mediated Diseases., 61 (8): [PMID:28977749] [10.1021/acs.jmedchem.7b00882] |
Source
Source(1):