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ID: ALA86540
Max Phase: Preclinical
Molecular Formula: C18H40N4
Molecular Weight: 312.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCNCCCNCCCNCCCNC1CCCCCC1
Standard InChI: InChI=1S/C18H40N4/c1-2-19-12-7-13-20-14-8-15-21-16-9-17-22-18-10-5-3-4-6-11-18/h18-22H,2-17H2,1H3
Standard InChI Key: FABMUTXCDAHBDS-UHFFFAOYSA-N
Associated Targets(Human)
NCI-H157 619 Activities
NCH82 33 Activities
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Spermidine/spermine N(1)-acetyltransferase 1 61 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 312.55 | Molecular Weight (Monoisotopic): 312.3253 | AlogP: 2.26 | #Rotatable Bonds: 14 |
| Polar Surface Area: 48.12 | Molecular Species: BASE | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.92 | CX LogP: 1.49 | CX LogD: -5.46 |
| Aromatic Rings: 0 | Heavy Atoms: 22 | QED Weighted: 0.29 | Np Likeness Score: -0.11 |
References
| 1. Casero RA, Woster PM.. (2001) Terminally alkylated polyamine analogues as chemotherapeutic agents., 44 (1): [PMID:11141084] [10.1021/jm000084m] |
Source
Source(1):