The store will not work correctly when cookies are disabled.
ID: ALA1504706
Max Phase: Preclinical
Molecular Formula: C20H20N4O2S
Molecular Weight: 380.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1cccc2c(C(=O)CSc3nnc(-c4ccoc4C)n3C)c[nH]c12
Standard InChI: InChI=1S/C20H20N4O2S/c1-4-13-6-5-7-15-16(10-21-18(13)15)17(25)11-27-20-23-22-19(24(20)3)14-8-9-26-12(14)2/h5-10,21H,4,11H2,1-3H3
Standard InChI Key: PBVBEMAOIUNQGX-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
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: 380.47 | Molecular Weight (Monoisotopic): 380.1307 | AlogP: 4.40 | #Rotatable Bonds: 6 |
| Polar Surface Area: 76.71 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.09 | CX Basic pKa: 1.12 | CX LogP: 3.77 | CX LogD: 3.77 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.40 | Np Likeness Score: -1.84 |
References
| 1. PubChem BioAssay data set, |
