ID: ALA1650314
Max Phase: Preclinical
Molecular Formula: C18H40ClN3O2
Molecular Weight: 329.53
Molecule Type: Small molecule
Associated Items:
Synonyms (1): Dodecylbis(Aminoethyl)Glycine HCl
Synonyms from Alternative Forms(1):
Canonical SMILES: CCCCCCCCCCCCC(C(=O)O)N(CCN)CCN.Cl
Standard InChI: InChI=1S/C18H39N3O2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-17(18(22)23)21(15-13-19)16-14-20;/h17H,2-16,19-20H2,1H3,(H,22,23);1H
Standard InChI Key: KSJOYCSSVGABBK-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: 329.53 | Molecular Weight (Monoisotopic): 329.3042 | AlogP: 2.97 | #Rotatable Bonds: 17 |
| Polar Surface Area: 92.58 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.90 | CX Basic pKa: 9.80 | CX LogP: 0.96 | CX LogD: -0.27 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.36 | Np Likeness Score: 0.28 |
| 1. Maseda H, Hashida Y, Konaka R, Shirai A, Kourai H.. (2009) Mutational upregulation of a resistance-nodulation-cell division-type multidrug efflux pump, SdeAB, upon exposure to a biocide, cetylpyridinium chloride, and antibiotic resistance in Serratia marcescens., 53 (12): [PMID:19752278] [10.1128/aac.00631-09] |
Source(1):
