Deslorelin acetateProduct ingredient for Deslorelin

Name
Deslorelin acetate
Drug Entry
Deslorelin

Deslorelin acetate is an injectable gonadotropin releasing hormone super-agonist also known as an LHRH agonist. It stops the production of sex hormones.

Accession Number
DBSALT001674
Structure
Synonyms
Not Available
UNII
679007NR5C
CAS Number
82318-06-7
Weight
Average: 1342.527
Monoisotopic: 1341.661840549
Chemical Formula
C66H87N17O14
InChI Key
LYCYLGFSIXIXAB-NUZRHMIVSA-N
InChI
InChI=1S/C64H83N17O12.C2H4O2/c1-4-68-62(92)53-16-10-24-81(53)63(93)46(15-9-23-69-64(65)66)74-56(86)47(25-35(2)3)75-58(88)49(27-37-30-70-43-13-7-5-11-41(37)43)77-57(87)48(26-36-17-19-40(83)20-18-36)76-61(91)52(33-82)80-59(89)50(28-38-31-71-44-14-8-6-12-42(38)44)78-60(90)51(29-39-32-67-34-72-39)79-55(85)45-21-22-54(84)73-45;1-2(3)4/h5-8,11-14,17-20,30-32,34-35,45-53,70-71,82-83H,4,9-10,15-16,21-29,33H2,1-3H3,(H,67,72)(H,68,92)(H,73,84)(H,74,86)(H,75,88)(H,76,91)(H,77,87)(H,78,90)(H,79,85)(H,80,89)(H4,65,66,69);1H3,(H,3,4)/t45-,46-,47-,48-,49+,50-,51-,52-,53-;/m0./s1
IUPAC Name
(2S)-1-[(2S)-5-carbamimidamido-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-3-hydroxy-2-[(2S)-2-[(2S)-3-(1H-imidazol-4-yl)-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}propanamido]-3-(1H-indol-3-yl)propanamido]propanamido]-3-(4-hydroxyphenyl)propanamido]-3-(1H-indol-3-yl)propanamido]-4-methylpentanamido]pentanoyl]-N-ethylpyrrolidine-2-carboxamide; acetic acid
SMILES
CC(O)=O.[H][C@]1(CCC(=O)N1)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC
ChemSpider
17311411
ChEMBL
CHEMBL2357192
Wikipedia
Deslorelin
Predicted Properties
PropertyValueSource
Water Solubility0.0311 mg/mLALOGPS
logP1.65ALOGPS
logP-1.9Chemaxon
logS-4.6ALOGPS
pKa (Strongest Acidic)9.49Chemaxon
pKa (Strongest Basic)11.54Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count16Chemaxon
Hydrogen Donor Count17Chemaxon
Polar Surface Area444.83 Å2Chemaxon
Rotatable Bond Count32Chemaxon
Refractivity349.27 m3·mol-1Chemaxon
Polarizability133.12 Å3Chemaxon
Number of Rings8Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon