ID: ALA1242115
Chembl Id: CHEMBL1242115
Cas Number: 1092788-09-4
PubChem CID: 24905154
Max Phase: Preclinical
Molecular Formula: C18H19N7OS
Molecular Weight: 381.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)n1nc(-c2cccc(C(=O)NC3=NCCS3)c2)c2c(N)ncnc21
Standard InChI: InChI=1S/C18H19N7OS/c1-10(2)25-16-13(15(19)21-9-22-16)14(24-25)11-4-3-5-12(8-11)17(26)23-18-20-6-7-27-18/h3-5,8-10H,6-7H2,1-2H3,(H2,19,21,22)(H,20,23,26)
Standard InChI Key: WGYPOAXANMFHMT-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 |
|---|
| 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 |
|---|
| 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: 381.47 | Molecular Weight (Monoisotopic): 381.1372 | AlogP: 2.49 | #Rotatable Bonds: 3 |
| Polar Surface Area: 111.08 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.46 | CX Basic pKa: 5.17 | CX LogP: 2.45 | CX LogD: 2.45 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.72 | Np Likeness Score: -1.50 |
| 1. Apsel B, Blair JA, Gonzalez B, Nazif TM, Feldman ME, Aizenstein B, Hoffman R, Williams RL, Shokat KM, Knight ZA.. (2008) Targeted polypharmacology: discovery of dual inhibitors of tyrosine and phosphoinositide kinases., 4 (11): [PMID:18849971] [10.1038/nchembio.117] |
| 2. He S, Li Q, Jiang X, Lu X, Feng F, Qu W, Chen Y, Sun H.. (2018) Design of Small Molecule Autophagy Modulators: A Promising Druggable Strategy., 61 (11): [PMID:29211480] [10.1021/acs.jmedchem.7b01019] |
| 3. Chen Y, Zhou X.. (2020) Research progress of mTOR inhibitors., 208 [PMID:32966896] [10.1016/j.ejmech.2020.112820] |
| 4. Xu T, Sun D, Chen Y, Chen Y, Ouyang L.. (2020) Targeting mTOR for fighting diseases: A revisited review of mTOR inhibitors., 199 [PMID:32416459] [10.1016/j.ejmech.2020.112391] |
Source(1):
