ID: ALA1514073
Chembl Id: CHEMBL1514073
PubChem CID: 16749982
Max Phase: Preclinical
Molecular Formula: C20H21N3O2S
Molecular Weight: 367.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NCCN1CCCC1)c1ccc(-n2sc3ccccc3c2=O)cc1
Standard InChI: InChI=1S/C20H21N3O2S/c24-19(21-11-14-22-12-3-4-13-22)15-7-9-16(10-8-15)23-20(25)17-5-1-2-6-18(17)26-23/h1-2,5-10H,3-4,11-14H2,(H,21,24)
Standard InChI Key: RLRAGKGBFIOSKB-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: 367.47 | Molecular Weight (Monoisotopic): 367.1354 | AlogP: 2.88 | #Rotatable Bonds: 5 |
| Polar Surface Area: 54.34 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.33 | CX LogP: 2.74 | CX LogD: 1.76 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.75 | Np Likeness Score: -1.55 |
| 1. PubChem BioAssay data set, |
Source(1):
