Vapreotide acetateProduct ingredient for Vapreotide
- Name
- Vapreotide acetate
- Drug Entry
- Vapreotide
Vapreotide is a synthetic octapeptide somatostatin analog. It was being studied for the treatment of cancer.
- Accession Number
- DBSALT000535
- Structure
Structure for Vapreotide acetate (DBSALT000535)
- Synonyms
- Not Available
- External IDs
- DP-05-094
- UNII
- 5562377HFV
- CAS Number
- 849479-74-9
- Weight
- Average: 1191.43
Monoisotopic: 1190.504143599 - Chemical Formula
- C59H74N12O11S2
- InChI Key
- KBIZSMHYSQUHDH-NCACADTJSA-N
- InChI
- InChI=1S/C57H70N12O9S2.C2H4O2/c1-32(2)49-57(78)68-48(55(76)64-44(50(60)71)26-35-28-61-41-16-8-6-14-38(35)41)31-80-79-30-47(67-51(72)40(59)24-33-12-4-3-5-13-33)56(77)65-45(25-34-19-21-37(70)22-20-34)53(74)66-46(27-36-29-62-42-17-9-7-15-39(36)42)54(75)63-43(52(73)69-49)18-10-11-23-58;1-2(3)4/h3-9,12-17,19-22,28-29,32,40,43-49,61-62,70H,10-11,18,23-27,30-31,58-59H2,1-2H3,(H2,60,71)(H,63,75)(H,64,76)(H,65,77)(H,66,74)(H,67,72)(H,68,78)(H,69,73);1H3,(H,3,4)/t40-,43+,44+,45+,46-,47+,48+,49+;/m1./s1
- IUPAC Name
- (2R)-2-amino-N-[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-{[(1S)-1-carbamoyl-2-(1H-indol-3-yl)ethyl]carbamoyl}-16-[(4-hydroxyphenyl)methyl]-13-[(1H-indol-3-yl)methyl]-6,9,12,15,18-pentaoxo-7-(propan-2-yl)-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-yl]-3-phenylpropanamide; acetic acid
- SMILES
- CC(O)=O.CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(N)=O)NC(=O)[C@H](N)CC1=CC=CC=C1
- External Links
- Predicted Properties
Property Value Source Water Solubility 0.00401 mg/mL ALOGPS logP 2.69 ALOGPS logP 1.07 Chemaxon logS -5.4 ALOGPS pKa (Strongest Acidic) 9.43 Chemaxon pKa (Strongest Basic) 10.26 Chemaxon Physiological Charge 2 Chemaxon Hydrogen Acceptor Count 11 Chemaxon Hydrogen Donor Count 13 Chemaxon Polar Surface Area 350.64 Å2 Chemaxon Rotatable Bond Count 18 Chemaxon Refractivity 306.22 m3·mol-1 Chemaxon Polarizability 118.22 Å3 Chemaxon Number of Rings 7 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon