| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4175795
Max Phase: Preclinical
Molecular Formula: C22H28N4O2S
Molecular Weight: 412.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(CCC1CCN(Cc2ccc3c(c2)Nc2nccnc2S3)CC1)C(=O)O
Standard InChI: InChI=1S/C22H28N4O2S/c1-22(2,21(27)28)8-5-15-6-11-26(12-7-15)14-16-3-4-18-17(13-16)25-19-20(29-18)24-10-9-23-19/h3-4,9-10,13,15H,5-8,11-12,14H2,1-2H3,(H,23,25)(H,27,28)
Standard InChI Key: WVTMXMFVMZERQV-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: 412.56 | Molecular Weight (Monoisotopic): 412.1933 | AlogP: 4.79 | #Rotatable Bonds: 6 |
| Polar Surface Area: 78.35 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.52 | CX Basic pKa: 8.39 | CX LogP: 1.86 | CX LogD: 1.84 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.60 | Np Likeness Score: -0.67 |
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):