ID: ALA551695
Chembl Id: CHEMBL551695
PubChem CID: 45271255
Max Phase: Preclinical
Molecular Formula: C18H38N4
Molecular Weight: 310.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCNC[C@H]1C[C@@H]1CNCCCCNC[C@H]1C[C@@H]1CNCC
Standard InChI: InChI=1S/C18H38N4/c1-3-19-11-15-9-17(15)13-21-7-5-6-8-22-14-18-10-16(18)12-20-4-2/h15-22H,3-14H2,1-2H3/t15-,16-,17-,18-/m1/s1
Standard InChI Key: KHXVWBSQJUHBHS-BRSBDYLESA-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 |
|---|
| 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: 310.53 | Molecular Weight (Monoisotopic): 310.3096 | AlogP: 1.44 | #Rotatable Bonds: 15 |
| Polar Surface Area: 48.12 | Molecular Species: BASE | HBA: 4 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 11.32 | CX LogP: 0.80 | CX LogD: -11.07 |
| Aromatic Rings: ┄ | Heavy Atoms: 22 | QED Weighted: 0.35 | Np Likeness Score: 0.47 |
| 1. Casero RA, Woster PM.. (2009) Recent advances in the development of polyamine analogues as antitumor agents., 52 (15): [PMID:19534534] [10.1021/jm900187v] |
Source(1):
