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]
ChemSpider
10128676
ChEMBL
CHEMBL1200670
Wikipedia
Saralasin
Predicted Properties
PropertyValueSource
Water Solubility0.0439 mg/mLALOGPS
logP0.27ALOGPS
logP-4.7Chemaxon
logS-4.3ALOGPS
pKa (Strongest Acidic)3.41Chemaxon
pKa (Strongest Basic)10.84Chemaxon
Physiological Charge2Chemaxon
Hydrogen Acceptor Count15Chemaxon
Hydrogen Donor Count12Chemaxon
Polar Surface Area357.55 Å2Chemaxon
Rotatable Bond Count25Chemaxon
Refractivity234.83 m3·mol-1Chemaxon
Polarizability94.21 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon