ID: ALA86804
Chembl Id: CHEMBL86804
PubChem CID: 44321383
Max Phase: Preclinical
Molecular Formula: C16H35N3
Molecular Weight: 269.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCNCCCNCCCNCC1CCCCCC1
Standard InChI: InChI=1S/C16H35N3/c1-2-17-11-7-12-18-13-8-14-19-15-16-9-5-3-4-6-10-16/h16-19H,2-15H2,1H3
Standard InChI Key: BARPIBGVXNIVSG-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 269.48 | Molecular Weight (Monoisotopic): 269.2831 | AlogP: 2.53 | #Rotatable Bonds: 11 |
| Polar Surface Area: 36.09 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.81 | CX LogP: 2.11 | CX LogD: -3.56 |
| Aromatic Rings: ┄ | Heavy Atoms: 19 | QED Weighted: 0.40 | Np Likeness Score: -0.07 |
| 1. Casero RA, Woster PM.. (2001) Terminally alkylated polyamine analogues as chemotherapeutic agents., 44 (1): [PMID:11141084] [10.1021/jm000084m] |
Source(1):
