ID: ALA2137362
Chembl Id: CHEMBL2137362
PubChem CID: 1942203
Max Phase: Preclinical
Molecular Formula: C14H13N3S
Molecular Weight: 255.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=CCNc1nc(-c2c[nH]c3ccccc23)cs1
Standard InChI: InChI=1S/C14H13N3S/c1-2-7-15-14-17-13(9-18-14)11-8-16-12-6-4-3-5-10(11)12/h2-6,8-9,16H,1,7H2,(H,15,17)
Standard InChI Key: GOAMKSCNBPCWSN-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 255.35 | Molecular Weight (Monoisotopic): 255.0830 | AlogP: 3.89 | #Rotatable Bonds: 4 |
| Polar Surface Area: 40.71 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.86 | CX LogP: 3.65 | CX LogD: 3.65 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.69 | Np Likeness Score: -1.43 |
| 1. PubChem BioAssay data set, |
Source(1):
