| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4170903
Max Phase: Preclinical
Molecular Formula: C18H20N4O2S
Molecular Weight: 356.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CC1CCN(Cc2ccc3c(c2)Nc2nccnc2S3)CC1
Standard InChI: InChI=1S/C18H20N4O2S/c23-16(24)10-12-3-7-22(8-4-12)11-13-1-2-15-14(9-13)21-17-18(25-15)20-6-5-19-17/h1-2,5-6,9,12H,3-4,7-8,10-11H2,(H,19,21)(H,23,24)
Standard InChI Key: LBHPTQZJNPWDQA-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: 356.45 | Molecular Weight (Monoisotopic): 356.1307 | AlogP: 3.37 | #Rotatable Bonds: 4 |
| 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: 4.07 | CX Basic pKa: 8.26 | CX LogP: -0.13 | CX LogD: -0.17 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.74 | Np Likeness Score: -1.01 |
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):