Molecular Identity
Squalamine
[(3R,6R)-6-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate
PubChem CID: 72495
Squalamine is a bile acid.
2D Structure
Properties
C34H65N3O5S
Molecular Formula
628.00
Molecular Weight
g/mol
627.4645
Exact Mass
Da
4.3
XLogP
Drug-like (Lipinski: < 5)
142
TPSA
May have limited oral absorption
5
H-Bond Donors
8
H-Bond Acceptors
976
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
Squalamine148717-90-2escualaminaF8PO54Z4V7[(3R,6R)-6-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfateDTXSID408699713-((3-(4-(Aminobutyl)amino)propyl)amio)cholestane-7,24-diol 24-(hydrogen sulfate), (3beta,5alpha,7alpha,24R)-3beta-N-1-(N-(3-(4-Aminobutyl))-1,3-diaminopropane)-7alpha,24-dihydroxy-5alpha-cholestane 24-sulfateCholestane-7,24-diol, 3-((3-(4-(aminobutyl)amino)propyl)amio)-, 24-(hydrogen sulfate), (3beta,5alpha,7alpha,24R)-squalaminum((3R,6R)-6-((3S,5R,7R,8R,9S,10S,13R,14S,17R)-3-(3-(4-aminobutylamino)propylamino)-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthren-17-yl)-2-methylheptan-3-yl) hydrogen sulfateRefChem:185141DTXCID90820895Squalamine [INN]MSI-1256
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Squalamine
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