ID: ALA1474544
Chembl Id: CHEMBL1474544
PubChem CID: 6603910
Max Phase: Preclinical
Molecular Formula: C19H27N3O2S
Molecular Weight: 361.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN1C[C@@H](CS(=O)(=O)N(C)C)C[C@H]2c3cccc4c3c(cn4C)C[C@@H]21
Standard InChI: InChI=1S/C19H27N3O2S/c1-20(2)25(23,24)12-13-8-16-15-6-5-7-17-19(15)14(11-22(17)4)9-18(16)21(3)10-13/h5-7,11,13,16,18H,8-10,12H2,1-4H3/t13-,16-,18-/m0/s1
Standard InChI Key: WYCMFCPHWDZHMR-OWQGQXMQSA-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 |
|---|
| 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: 361.51 | Molecular Weight (Monoisotopic): 361.1824 | AlogP: 2.03 | #Rotatable Bonds: 3 |
| Polar Surface Area: 45.55 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.83 | CX LogP: 1.51 | CX LogD: 0.95 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.84 | Np Likeness Score: 0.30 |
| 1. PubChem BioAssay data set, |
Source(1):
