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US8609708, 21
ID: ALA3640762
Chembl Id: CHEMBL3640762
Cas Number: 837376-58-6
PubChem CID: 25817348
Max Phase: Preclinical
Molecular Formula: C9H8N2S
Molecular Weight: 176.24
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Nc1ccc(-c2cccnc2)s1
Standard InChI: InChI=1S/C9H8N2S/c10-9-4-3-8(12-9)7-2-1-5-11-6-7/h1-6H,10H2
Standard InChI Key: NQVNWLWVULSZAV-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: 176.24 | Molecular Weight (Monoisotopic): 176.0408 | AlogP: 2.39 | #Rotatable Bonds: 1 |
| Polar Surface Area: 38.91 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.46 | CX LogP: 1.52 | CX LogD: 1.52 |
| Aromatic Rings: 2 | Heavy Atoms: 12 | QED Weighted: 0.72 | Np Likeness Score: -0.96 |
References
| 1. (2013) Synthetic compounds and derivatives as modulators of smoking or nicotine ingestion and lung cancer, |
| 2. (2013) Synthetic compounds and derivatives as modulators of smoking or nicotine ingestion and lung cancer, |
