ID: ALA87068
Chembl Id: CHEMBL87068
PubChem CID: 10064137
Max Phase: Preclinical
Molecular Formula: C18H40N4
Molecular Weight: 312.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCNCCCNCCCNCCCNCC1CCCCC1
Standard InChI: InChI=1S/C18H40N4/c1-2-19-11-6-12-20-13-7-14-21-15-8-16-22-17-18-9-4-3-5-10-18/h18-22H,2-17H2,1H3
Standard InChI Key: JKSHBYHNORGFSC-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: 312.55 | Molecular Weight (Monoisotopic): 312.3253 | AlogP: 2.12 | #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: 10.87 | CX LogP: 1.36 | CX LogD: -5.54 |
| Aromatic Rings: ┄ | Heavy Atoms: 22 | QED Weighted: 0.35 | Np Likeness Score: -0.06 |
| 1. Casero RA, Woster PM.. (2001) Terminally alkylated polyamine analogues as chemotherapeutic agents., 44 (1): [PMID:11141084] [10.1021/jm000084m] |
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