The store will not work correctly when cookies are disabled.
SID17413250
ID: ALA1550463
Chembl Id: CHEMBL1550463
PubChem CID: 2920380
Max Phase: Preclinical
Molecular Formula: C14H21N3O4S
Molecular Weight: 327.41
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CN(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CCCCCC1
Standard InChI: InChI=1S/C14H21N3O4S/c1-15(2)22(20,21)14-11-12(17(18)19)7-8-13(14)16-9-5-3-4-6-10-16/h7-8,11H,3-6,9-10H2,1-2H3
Standard InChI Key: MCHBCECZCAMTQK-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 327.41 | Molecular Weight (Monoisotopic): 327.1253 | AlogP: 2.23 | #Rotatable Bonds: 4 |
| Polar Surface Area: 83.76 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.37 | CX LogD: 2.37 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.63 | Np Likeness Score: -1.89 |
References
| 1. PubChem BioAssay data set, |
