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SID4249542
ID: ALA1349299
Chembl Id: CHEMBL1349299
PubChem CID: 823315
Max Phase: Preclinical
Molecular Formula: C14H12N4S
Molecular Weight: 268.35
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1ccc(-n2c(S)nnc2-c2cccnc2)cc1
Standard InChI: InChI=1S/C14H12N4S/c1-10-4-6-12(7-5-10)18-13(16-17-14(18)19)11-3-2-8-15-9-11/h2-9H,1H3,(H,17,19)
Standard InChI Key: FYKGJIBBBUBMFJ-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: 268.35 | Molecular Weight (Monoisotopic): 268.0783 | AlogP: 2.93 | #Rotatable Bonds: 2 |
| Polar Surface Area: 43.60 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.85 | CX Basic pKa: 3.93 | CX LogP: 2.87 | CX LogD: 2.75 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.73 | Np Likeness Score: -2.25 |
References
| 1. PubChem BioAssay data set, |
