ID: ALA84580
Chembl Id: CHEMBL84580
PubChem CID: 44321376
Max Phase: Preclinical
Molecular Formula: C17H38N4
Molecular Weight: 298.52
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCNCCCNCCCNCCCN1CCCCCC1
Standard InChI: InChI=1S/C17H38N4/c1-2-18-10-7-11-19-12-8-13-20-14-9-17-21-15-5-3-4-6-16-21/h18-20H,2-17H2,1H3
Standard InChI Key: LSXMNLLJVFYCOO-UHFFFAOYSA-N
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 298.52 | Molecular Weight (Monoisotopic): 298.3096 | AlogP: 1.82 | #Rotatable Bonds: 13 |
| Polar Surface Area: 39.33 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.70 | CX LogP: 0.93 | CX LogD: -5.65 |
| Aromatic Rings: ┄ | Heavy Atoms: 21 | QED Weighted: 0.45 | Np Likeness Score: -0.68 |
| 1. Casero RA, Woster PM.. (2001) Terminally alkylated polyamine analogues as chemotherapeutic agents., 44 (1): [PMID:11141084] [10.1021/jm000084m] |
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