Cetrorelix acetateProduct ingredient for Cetrorelix
- Name
- Cetrorelix acetate
- Drug Entry
- Cetrorelix
Cetrorelix is a man-made hormone that blocks the effects of Gonadotropin Releasing Hormone (GnRH). GnRH controls another hormone that is called luteinizing hormone (LH), which is the hormone that starts ovulation during the menstrual cycle. When undergoing hormone treatment sometimes premature ovulation can occur, leading to eggs that are not ready for fertilization to be released. Cetrorelix does not allow the premature release of these eggs to occur.
- Accession Number
- DBSALT000021
- Structure
- Synonyms
- Cetrorelix acetate
- External IDs
- D-20761 / NS-75A
- UNII
- W9Y8L7GP4C
- CAS Number
- 130143-01-0
- Weight
- Average: 1551.17
Monoisotopic: 1549.7120771 - Chemical Formula
- C74H100ClN17O18
- InChI Key
- DTPVYWHLQLAXFT-SMCUOGPFSA-N
- InChI
- InChI=1S/C70H92ClN17O14.2C2H4O2/c1-39(2)31-52(61(94)82-51(15-9-28-77-69(73)74)68(101)88-30-10-16-58(88)67(100)79-40(3)59(72)92)83-60(93)50(14-8-29-78-70(75)102)81-63(96)54(34-43-20-25-49(91)26-21-43)86-66(99)57(38-89)87-65(98)56(36-45-11-7-27-76-37-45)85-64(97)55(33-42-18-23-48(71)24-19-42)84-62(95)53(80-41(4)90)35-44-17-22-46-12-5-6-13-47(46)32-44;2*1-2(3)4/h5-7,11-13,17-27,32,37,39-40,50-58,89,91H,8-10,14-16,28-31,33-36,38H2,1-4H3,(H2,72,92)(H,79,100)(H,80,90)(H,81,96)(H,82,94)(H,83,93)(H,84,95)(H,85,97)(H,86,99)(H,87,98)(H4,73,74,77)(H3,75,78,102);2*1H3,(H,3,4)/t40-,50-,51+,52+,53-,54+,55-,56-,57+,58+;;/m1../s1
- IUPAC Name
- (2S)-N-[(2S)-5-carbamimidamido-1-[(2S)-2-{[(1R)-1-carbamoylethyl]carbamoyl}pyrrolidin-1-yl]-1-oxopentan-2-yl]-2-[(2R)-5-(carbamoylamino)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2R)-3-(4-chlorophenyl)-2-[(2R)-2-acetamido-3-(naphthalen-2-yl)propanamido]propanamido]-3-(pyridin-3-yl)propanamido]-3-hydroxypropanamido]-3-(4-hydroxyphenyl)propanamido]pentanamido]-4-methylpentanamide; bis(acetic acid)
- SMILES
- CC(O)=O.CC(O)=O.CC(C)C[C@H](NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@@H](CC1=CN=CC=C1)NC(=O)[C@@H](CC1=CC=C(Cl)C=C1)NC(=O)[C@@H](CC1=CC2=CC=CC=C2C=C1)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
- External Links
- KEGG Drug
- D01685
- PubChem Compound
- 25078429
- ChemSpider
- 52085138
- ChEBI
- 31387
- ChEMBL
- CHEMBL2103735
- Wikipedia
- Cetrorelix
- Predicted Properties
Property Value Source Water Solubility 0.00694 mg/mL ALOGPS logP 1.33 ALOGPS logP -1.7 Chemaxon logS -5.3 ALOGPS pKa (Strongest Acidic) 9.5 Chemaxon pKa (Strongest Basic) 11.79 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 18 Chemaxon Hydrogen Donor Count 17 Chemaxon Polar Surface Area 495.67 Å2 Chemaxon Rotatable Bond Count 38 Chemaxon Refractivity 384.16 m3·mol-1 Chemaxon Polarizability 148.93 Å3 Chemaxon Number of Rings 6 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon