ID: ALA96761
Chembl Id: CHEMBL96761
Cas Number: 151915-04-7
PubChem CID: 127816
Max Phase: Preclinical
Molecular Formula: C15H38Br4N4
Molecular Weight: 270.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Br.Br.Br.Br.CCNCCCNCCCNCCCNCC1CC1
Standard InChI: InChI=1S/C15H34N4.4BrH/c1-2-16-8-3-9-17-10-4-11-18-12-5-13-19-14-15-6-7-15;;;;/h15-19H,2-14H2,1H3;4*1H
Standard InChI Key: OLCQVJHEMKSSKL-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: 270.46 | Molecular Weight (Monoisotopic): 270.2783 | AlogP: 0.95 | #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: 10.81 | CX LogP: 0.03 | CX LogD: -6.78 |
| Aromatic Rings: ┄ | Heavy Atoms: 19 | QED Weighted: 0.33 | Np Likeness Score: -0.05 |
| 1. Bellevue FH, Boahbedason M, Wu R, Woster PM, Casero RA, Rattendi D, Lane S, Bacchi CJ. (1996) Structural comparison of alkylpolyamine analogues with potent in vitro antitumor or antiparasitic activity, 6 (22): [10.1016/S0960-894X(96)00510-0] |
| 2. Saab NH, West EE, Bieszk NC, Preuss CV, Mank AR, Casero RA, Woster PM.. (1993) Synthesis and evaluation of unsymmetrically substituted polyamine analogues as modulators of human spermidine/spermine-N1-acetyltransferase (SSAT) and as potential antitumor agents., 36 (20): [PMID:8411017] [10.1021/jm00072a020] |
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