| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4164084
Max Phase: Preclinical
Molecular Formula: C17H18F3N5O2S2
Molecular Weight: 445.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(NC1CCN(Cc2ccc3c(c2)Nc2nccnc2S3)CC1)C(F)(F)F
Standard InChI: InChI=1S/C17H18F3N5O2S2/c18-17(19,20)29(26,27)24-12-3-7-25(8-4-12)10-11-1-2-14-13(9-11)23-15-16(28-14)22-6-5-21-15/h1-2,5-6,9,12,24H,3-4,7-8,10H2,(H,21,23)
Standard InChI Key: FRZRCIKEUBCHJG-UHFFFAOYSA-N
Associated Targets(Human)
Intercellular adhesion molecule-1 260 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: 445.49 | Molecular Weight (Monoisotopic): 445.0854 | AlogP: 3.09 | #Rotatable Bonds: 4 |
| Polar Surface Area: 87.22 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.17 | CX Basic pKa: 7.16 | CX LogP: 2.03 | CX LogD: 2.04 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.64 | Np Likeness Score: -1.37 |
References
| 1. Pluta K, Jeleń M, Morak-Młodawska B, Zimecki M, Artym J, Kocięba M, Zaczyńska E.. (2017) Azaphenothiazines - promising phenothiazine derivatives. An insight into nomenclature, synthesis, structure elucidation and biological properties., 138 [PMID:28734245] [10.1016/j.ejmech.2017.07.009] |
Source
Source(1):