ID: ALA3699015
Chembl Id: CHEMBL3699015
PubChem CID: 53232935
Max Phase: Preclinical
Molecular Formula: C20H27N3O5S
Molecular Weight: 421.52
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC[C@@H](NS(=O)(=O)CCCn1ccc(=O)[nH]c1=O)c1cccc(OCC2CC2)c1
Standard InChI: InChI=1S/C20H27N3O5S/c1-2-18(16-5-3-6-17(13-16)28-14-15-7-8-15)22-29(26,27)12-4-10-23-11-9-19(24)21-20(23)25/h3,5-6,9,11,13,15,18,22H,2,4,7-8,10,12,14H2,1H3,(H,21,24,25)/t18-/m1/s1
Standard InChI Key: ZBQHBTWRHZETFT-GOSISDBHSA-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: 421.52 | Molecular Weight (Monoisotopic): 421.1671 | AlogP: 1.79 | #Rotatable Bonds: 11 |
| Polar Surface Area: 110.26 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.99 | CX Basic pKa: ┄ | CX LogP: 1.38 | CX LogD: 1.38 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.57 | Np Likeness Score: -1.28 |
| 1. (2014) Anti-tumor effect potentiator, |
Source(1):
