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ID: ALA1561180
Max Phase: Preclinical
Molecular Formula: C14H19N5OS
Molecular Weight: 305.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1n[nH]c(SCC(=O)Nc2ccc(N(C)C)cc2)n1
Standard InChI: InChI=1S/C14H19N5OS/c1-4-12-16-14(18-17-12)21-9-13(20)15-10-5-7-11(8-6-10)19(2)3/h5-8H,4,9H2,1-3H3,(H,15,20)(H,16,17,18)
Standard InChI Key: BZEDIFHRAGQVGN-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: 305.41 | Molecular Weight (Monoisotopic): 305.1310 | AlogP: 2.16 | #Rotatable Bonds: 6 |
| Polar Surface Area: 73.91 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.15 | CX Basic pKa: 4.61 | CX LogP: 3.02 | CX LogD: 3.01 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.80 | Np Likeness Score: -2.82 |
References
| 1. PubChem BioAssay data set, |
