| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4533990
Max Phase: Preclinical
Molecular Formula: C24H20N2O2S
Molecular Weight: 400.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1c(/N=C/c2c3ccccc3nc3ccccc23)sc2c1CCC2
Standard InChI: InChI=1S/C24H20N2O2S/c1-2-28-24(27)22-17-10-7-13-21(17)29-23(22)25-14-18-15-8-3-5-11-19(15)26-20-12-6-4-9-16(18)20/h3-6,8-9,11-12,14H,2,7,10,13H2,1H3/b25-14+
Standard InChI Key: IPHCSWUPVIWOKH-AFUMVMLFSA-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: 400.50 | Molecular Weight (Monoisotopic): 400.1245 | AlogP: 5.87 | #Rotatable Bonds: 4 |
| Polar Surface Area: 51.55 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.68 | CX LogP: 6.83 | CX LogD: 6.82 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.24 | Np Likeness Score: -1.13 |
References
| 1. Prasher P, Sharma M.. (2018) Medicinal chemistry of acridine and its analogues., 9 (10): [PMID:30429967] [10.1039/C8MD00384J] |
Source
Source(1):