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ID: ALA1305184
Max Phase: Preclinical
Molecular Formula: C16H18N4O2S
Molecular Weight: 330.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1
Standard InChI: InChI=1S/C16H18N4O2S/c1-10(2)23-16-17-13-12(14(21)18-15(22)19(13)3)20(16)9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3,(H,18,21,22)
Standard InChI Key: GZMLOYHLICCMMS-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: 330.41 | Molecular Weight (Monoisotopic): 330.1150 | AlogP: 1.97 | #Rotatable Bonds: 4 |
| Polar Surface Area: 72.68 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.24 | CX Basic pKa: | CX LogP: 2.83 | CX LogD: 2.83 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.74 | Np Likeness Score: -1.83 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. PubChem BioAssay data set, |
| 4. Jakopin Ž.. (2014) Nucleotide-binding oligomerization domain (NOD) inhibitors: a rational approach toward inhibition of NOD signaling pathway., 57 (16): [PMID:24707857] [10.1021/jm401841p] |
