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ID: ALA1608400
Max Phase: Preclinical
Molecular Formula: C11H13N3OS
Molecular Weight: 235.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C)c(OCc2nnc(N)s2)c1
Standard InChI: InChI=1S/C11H13N3OS/c1-7-3-4-8(2)9(5-7)15-6-10-13-14-11(12)16-10/h3-5H,6H2,1-2H3,(H2,12,14)
Standard InChI Key: ANSVDSMQFXEIAG-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: 235.31 | Molecular Weight (Monoisotopic): 235.0779 | AlogP: 2.32 | #Rotatable Bonds: 3 |
| Polar Surface Area: 61.03 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.10 | CX LogP: 2.27 | CX LogD: 2.27 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.89 | Np Likeness Score: -1.95 |
References
| 1. PubChem BioAssay data set, |
