Squalamine lactateProduct ingredient for Squalamine
- Name
- Squalamine lactate
- Drug Entry
- Squalamine
- Accession Number
- DBSALT002826
- Structure
Structure for Squalamine lactate (DBSALT002826)
- Synonyms
- Squalamine lactate hydrate
- External IDs
- MSI-1256F
- UNII
- 4WE915J1KX
- CAS Number
- 320725-47-1
- Weight
- Average: 736.06
Monoisotopic: 735.506752117 - Chemical Formula
- C37H73N3O9S
- InChI Key
- ZPYIELFRIYUVQP-BHBJEIPNSA-N
- InChI
- InChI=1S/C34H65N3O5S.C3H6O3.H2O/c1-23(2)31(42-43(39,40)41)12-9-24(3)27-10-11-28-32-29(14-16-34(27,28)5)33(4)15-13-26(21-25(33)22-30(32)38)37-20-8-19-36-18-7-6-17-35;1-2(4)3(5)6;/h23-32,36-38H,6-22,35H2,1-5H3,(H,39,40,41);2,4H,1H3,(H,5,6);1H2/t24-,25-,26+,27-,28+,29+,30-,31-,32+,33+,34-;2-;/m10./s1
- IUPAC Name
- (2S)-2-hydroxypropanoic acid {[(3R,6R)-6-[(1R,3aS,3bR,4R,5aR,7S,9aS,9bS,11aR)-7-({3-[(4-aminobutyl)amino]propyl}amino)-4-hydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2-methylheptan-3-yl]oxy}sulfonic acid hydrate
- SMILES
- O.C[C@H](O)C(O)=O.[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)NCCCNCCCCN)[C@H](C)CC[C@@H](OS(O)(=O)=O)C(C)C
- External Links
- ChemSpider
- 30791827
- ChEMBL
- CHEMBL3989689
- Wikipedia
- Squalamine
- Predicted Properties
Property Value Source Water Solubility 0.000169 mg/mL ALOGPS logP 2.48 ALOGPS logP 3.24 Chemaxon logS -6.6 ALOGPS pKa (Strongest Acidic) -1.3 Chemaxon pKa (Strongest Basic) 10.89 Chemaxon Physiological Charge 2 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 133.91 Å2 Chemaxon Rotatable Bond Count 17 Chemaxon Refractivity 174.42 m3·mol-1 Chemaxon Polarizability 77.22 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon