Saralasin acetateProduct ingredient for Saralasin
- Name
- Saralasin acetate
- Drug Entry
- Saralasin
- Accession Number
- DBSALT001433
- Structure
- Synonyms
- Not Available
- UNII
- FO21Z580M4
- CAS Number
- 39698-78-7
- Weight
- Average: 990.13
Monoisotopic: 989.529429398 - Chemical Formula
- C44H71N13O13
- InChI Key
- YBZYNINTWCLDQA-UHKVWXOHSA-N
- InChI
- InChI=1S/C42H65N13O10.C2H4O2.H2O/c1-22(2)33(53-35(58)28(50-32(57)20-45-6)9-7-15-47-42(43)44)38(61)51-29(17-25-11-13-27(56)14-12-25)36(59)54-34(23(3)4)39(62)52-30(18-26-19-46-21-48-26)40(63)55-16-8-10-31(55)37(60)49-24(5)41(64)65;1-2(3)4;/h11-14,19,21-24,28-31,33-34,45,56H,7-10,15-18,20H2,1-6H3,(H,46,48)(H,49,60)(H,50,57)(H,51,61)(H,52,62)(H,53,58)(H,54,59)(H,64,65)(H4,43,44,47);1H3,(H,3,4);1H2/t24-,28-,29-,30-,31-,33-,34-;;/m0../s1
- IUPAC Name
- (2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-5-[(diaminomethylidene)amino]-2-[2-(methylamino)acetamido]pentanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylbutanamido]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]formamido}propanoic acid acetic acid hydrate
- SMILES
- O.CC(O)=O.[H]N([H])C(=NCCC[C@H](N([H])C(=O)CN([H])C)C(=O)N([H])[C@@H](C(C)C)C(=O)N([H])[C@@H](CC1=CC=C(O)C=C1)C(=O)N([H])[C@@H](C(C)C)C(=O)N([H])[C@@H](CC1=CN=CN1[H])C(=O)N1CCC[C@H]1C(=O)N([H])[C@@H](C)C(O)=O)N([H])[H]
- External Links
- ChemSpider
- 10128676
- ChEMBL
- CHEMBL1200670
- Wikipedia
- Saralasin
- Predicted Properties
Property Value Source Water Solubility 0.0439 mg/mL ALOGPS logP 0.27 ALOGPS logP -4.7 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 3.41 Chemaxon pKa (Strongest Basic) 10.84 Chemaxon Physiological Charge 2 Chemaxon Hydrogen Acceptor Count 15 Chemaxon Hydrogen Donor Count 12 Chemaxon Polar Surface Area 357.55 Å2 Chemaxon Rotatable Bond Count 25 Chemaxon Refractivity 234.83 m3·mol-1 Chemaxon Polarizability 94.21 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon