ID: ALA1549808
Chembl Id: CHEMBL1549808
PubChem CID: 19687007
Max Phase: Preclinical
Molecular Formula: C11H13N5S
Molecular Weight: 247.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCc1ccccc1N=C(S)Nn1cnnc1
Standard InChI: InChI=1S/C11H13N5S/c1-2-9-5-3-4-6-10(9)14-11(17)15-16-7-12-13-8-16/h3-8H,2H2,1H3,(H2,14,15,17)
Standard InChI Key: NHKSYIGANNWDLV-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 247.33 | Molecular Weight (Monoisotopic): 247.0892 | AlogP: 2.00 | #Rotatable Bonds: 3 |
| Polar Surface Area: 55.10 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.86 | CX Basic pKa: 5.90 | CX LogP: 2.27 | CX LogD: 1.92 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.50 | Np Likeness Score: -1.43 |
| 1. PubChem BioAssay data set, |
Source(1):
