ID: ALA1336094
Chembl Id: CHEMBL1336094
Cas Number: 737775-37-0
PubChem CID: 1092810
Max Phase: Preclinical
Molecular Formula: C14H19N3OS
Molecular Weight: 277.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(CCCc2nnc(S)n2C)cc1C
Standard InChI: InChI=1S/C14H19N3OS/c1-10-9-11(7-8-12(10)18-3)5-4-6-13-15-16-14(19)17(13)2/h7-9H,4-6H2,1-3H3,(H,16,19)
Standard InChI Key: YHJVTPGGXSINAS-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 277.39 | Molecular Weight (Monoisotopic): 277.1249 | AlogP: 2.60 | #Rotatable Bonds: 5 |
| Polar Surface Area: 39.94 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.81 | CX Basic pKa: 2.30 | CX LogP: 3.10 | CX LogD: 2.96 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.85 | Np Likeness Score: -1.47 |
| 1. PubChem BioAssay data set, |
Source(1):
