ID: ALA2181335
Chembl Id: CHEMBL2181335
PubChem CID: 53363063
Max Phase: Preclinical
Molecular Formula: C8H22ClN3
Molecular Weight: 159.28
Molecule Type: Small molecule
Associated Items:
Synonyms: 3-MeS3-methylspermidine | CHEMBL2181335|CHEMBL2220944|1,8-diamino-3-methyl-4-azaoctane|BDBM50400319
Canonical SMILES: CC(CCN)NCCCCN.Cl
Standard InChI: InChI=1S/C8H21N3.ClH/c1-8(4-6-10)11-7-3-2-5-9;/h8,11H,2-7,9-10H2,1H3;1H
Standard InChI Key: WCEAAKOKIWHFPA-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 |
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| Molecular Weight: 159.28 | Molecular Weight (Monoisotopic): 159.1735 | AlogP: 0.05 | #Rotatable Bonds: 7 |
| Polar Surface Area: 64.07 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.72 | CX LogP: -0.73 | CX LogD: -7.04 |
| Aromatic Rings: ┄ | Heavy Atoms: 11 | QED Weighted: 0.46 | Np Likeness Score: 0.22 |
| 1. Hyvönen MT, Keinänen TA, Khomutov M, Simonian A, Weisell J, Kochetkov SN, Vepsäläinen J, Alhonen L, Khomutov AR.. (2011) The use of novel C-methylated spermidine derivatives to investigate the regulation of polyamine metabolism., 54 (13): [PMID:21639123] [10.1021/jm200293r] |
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