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SID26661023
ID: ALA1551022
Chembl Id: CHEMBL1551022
PubChem CID: 3820260
Max Phase: Preclinical
Molecular Formula: C18H20N4O3S2
Molecular Weight: 404.52
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1cc(C)n(-c2nc(SCC(=O)O)c3c4c(sc3n2)COC(C)(C)C4)n1
Standard InChI: InChI=1S/C18H20N4O3S2/c1-9-5-10(2)22(21-9)17-19-15(26-8-13(23)24)14-11-6-18(3,4)25-7-12(11)27-16(14)20-17/h5H,6-8H2,1-4H3,(H,23,24)
Standard InChI Key: YPNBSFYQLAPPIO-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 |
|---|
Calculated Properties
| Molecular Weight: 404.52 | Molecular Weight (Monoisotopic): 404.0977 | AlogP: 3.52 | #Rotatable Bonds: 4 |
| Polar Surface Area: 90.13 | Molecular Species: ACID | HBA: 8 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.21 | CX Basic pKa: 2.33 | CX LogP: 3.41 | CX LogD: 0.49 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.53 | Np Likeness Score: -2.27 |
References
| 1. PubChem BioAssay data set, |
