| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267212
Max Phase: Preclinical
Molecular Formula: C19H37ClN4O2
Molecular Weight: 352.52
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCc1cn(C[C@H]2NC[C@H](O)[C@@H]2O)nn1.Cl
Standard InChI: InChI=1S/C19H36N4O2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-16-14-23(22-21-16)15-17-19(25)18(24)13-20-17;/h14,17-20,24-25H,2-13,15H2,1H3;1H/t17-,18+,19-;/m1./s1
Standard InChI Key: UOYVYKASJFOZJA-CVEUAIMDSA-N
Associated Targets(Human)
MIA PaCa-2 5949 Activities
PK9 102 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
|---|
Properties
| Molecular Weight: 352.52 | Molecular Weight (Monoisotopic): 352.2838 | AlogP: 2.44 | #Rotatable Bonds: 13 |
| Polar Surface Area: 83.20 | Molecular Species: BASE | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.34 | CX Basic pKa: 9.34 | CX LogP: 3.56 | CX LogD: 1.63 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.48 | Np Likeness Score: 0.06 |
References
| 1. Govindarajan M.. (2018) Amphiphilic glycoconjugates as potential anti-cancer chemotherapeutics., 143 [PMID:29126728] [10.1016/j.ejmech.2017.10.015] |
Source
Source(1):