IUPAC name
2-amino-N-[10-(4-aminobutyl)-4-{[1-carbamoyl-2-(1H-indol-2-yl)ethyl]carbamoyl}-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-(propan-2-yl)-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-yl]-3-phenylpropanamide
SMILES
CC(C)C1NC(=O)C(CCCCN)NC(=O)C(CC2=CNC3=C2C=CC=C3)NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(CSSCC(NC1=O)C(=O)NC(CC1=CC2=CC=CC=C2N1)C(N)=O)NC(=O)C(N)CC1=CC=CC=C1
Compound class
Antineoplastic Agents; Analgesics; Pituitary and Hypothalamic Hormones and Analogues; Systemic Hormonal Preparations, Excl. Sex Hormones and Insulins; Hypothalamic Hormones; Somatostatin and Analogues;
Therapeutic area
For the treatment of esophageal variceal bleeding in patients with cirrhotic liver disease and has also shown efficacy in the treatment of patients with AIDS-related diarrhea.
Common name
Vapreotide
IUPAC name
2-amino-N-[10-(4-aminobutyl)-4-{[1-carbamoyl-2-(1H-indol-2-yl)ethyl]carbamoyl}-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-(propan-2-yl)-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-yl]-3-phenylpropanamide
SMILES
CC(C)C1NC(=O)C(CCCCN)NC(=O)C(CC2=CNC3=C2C=CC=C3)NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(CSSCC(NC1=O)C(=O)NC(CC1=CC2=CC=CC=C2N1)C(N)=O)NC(=O)C(N)CC1=CC=CC=C1
INCHI
InChI=1S/C57H70N12O9S2/c1-32(2)49-57(78)68-48(55(76)64-44(50(60)71)28-37-26-35-14-6-8-16-41(35)62-37)31-80-79-30-47(67-51(72)40(59)24-33-12-4-3-5-13-33)56(77)65-45(25-34-19-21-38(70)22-20-34)53(74)66-46(27-36-29-61-42-17-9-7-15-39(36)42)54(75)63-43(52(73)69-49)18-10-11-23-58/h3-9,12-17,19-22,26,29,32,40,43-49,61-62,70H,10-11,18,23-25,27-28,30-31,58-59H2,1-2H3,(H2,60,71)(H,63,75)(H,64,76)(H,65,77)(H,66,74)(H,67,72)(H,68,78)(H,69,73)
FORMULA
C57H70N12O9S2
Common name
Vapreotide
IUPAC name
2-amino-N-[10-(4-aminobutyl)-4-{[1-carbamoyl-2-(1H-indol-2-yl)ethyl]carbamoyl}-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-(propan-2-yl)-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-yl]-3-phenylpropanamide
Molecular weight
1131.371
clogP
4.388
clogS
-12.274
HBond Acceptor
9
HBond Donor
16
Total Polar
Surface Area
401.24
Number of Rings
7
Rotatable Bond
18
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00003 | formamide |
|
C(=O)N | 0.1240 |
| FDBF00005 | benzene |
|
c1ccccc1 | 0.2824 |
| FDBF00007 | propane |
|
C(C)C | 0.2412 |
| FDBF00010 | indole |
|
[nH]1ccc2c1cccc2 | 0.0086 |
| FDBF00023 | toluene |
|
c1(ccccc1)C | 0.1268 |
| FDBF00025 | propan-1-amine |
|
CCCN | 0.0292 |
| FDBF00026 | propanamide |
|
CCC(=O)N | 0.0148 |
| FDBF00040 | ethanamine |
|
CCN | 0.0677 |
| FDBF00088 | p-cresol |
|
Cc1ccc(cc1)O | 0.0134 |
| FDBF03235 | N-[2-(1H-indol-2-yl)ethyl]formamide |
|
c1([nH]c2c(c1)cccc2)CCNC=O | 0.0003 |
