| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4514582
Max Phase: Preclinical
Molecular Formula: C22H17N3OS
Molecular Weight: 371.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NC(=O)c1c(/N=C/c2c3ccccc3nc3ccccc23)sc2c1CCC2
Standard InChI: InChI=1S/C22H17N3OS/c23-21(26)20-15-8-5-11-19(15)27-22(20)24-12-16-13-6-1-3-9-17(13)25-18-10-4-2-7-14(16)18/h1-4,6-7,9-10,12H,5,8,11H2,(H2,23,26)/b24-12+
Standard InChI Key: KQTFSTZFJVZDFR-WYMPLXKRSA-N
Associated Targets(Human)
DNA 187 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 371.47 | Molecular Weight (Monoisotopic): 371.1092 | AlogP: 4.79 | #Rotatable Bonds: 3 |
| Polar Surface Area: 68.34 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.83 | CX Basic pKa: 5.68 | CX LogP: 5.32 | CX LogD: 5.31 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.42 | Np Likeness Score: -1.20 |
References
| 1. Prasher P, Sharma M.. (2018) Medicinal chemistry of acridine and its analogues., 9 (10): [PMID:30429967] [10.1039/C8MD00384J] |
Source
Source(1):