Details of the Drug

General Information of Drug (ID: DMVID8E)

Drug Name
Ramorelix
Synonyms Hoe-013
Indication
Disease Entry ICD 11 Status REF
Esophageal cancer 2B70 Discontinued in Phase 1 [1]
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 1532.1
Logarithm of the Partition Coefficient (xlogp) 1.4
Rotatable Bond Count (rotbonds) 35
Hydrogen Bond Donor Count (hbonddonor) 19
Hydrogen Bond Acceptor Count (hbondacc) 19
Chemical Identifiers
Formula
C74H95ClN16O18
IUPAC Name
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropanoyl]amino]-N-[(2S)-1-[(2S)-2-[(carbamoylamino)carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide
Canonical SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCC[C@H]2C(=O)NNC(=O)N)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CO)NC(=O)[C@@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@@H](CC6=CC=C(C=C6)Cl)NC(=O)[C@@H](CC7=CC8=CC=CC=C8C=C7)NC(=O)C)O)O)O
InChI
InChI=1S/C74H95ClN16O18/c1-38(2)29-52(63(98)82-51(15-9-27-79-73(76)77)71(106)91-28-10-16-59(91)70(105)89-90-74(78)107)83-69(104)58(37-108-72-62(97)61(96)60(95)39(3)109-72)88-66(101)55(32-42-20-25-48(94)26-21-42)85-68(103)57(36-92)87-67(102)56(34-46-35-80-50-14-8-7-13-49(46)50)86-65(100)54(31-41-18-23-47(75)24-19-41)84-64(99)53(81-40(4)93)33-43-17-22-44-11-5-6-12-45(44)30-43/h5-8,11-14,17-26,30,35,38-39,51-62,72,80,92,94-97H,9-10,15-16,27-29,31-34,36-37H2,1-4H3,(H,81,93)(H,82,98)(H,83,104)(H,84,99)(H,85,103)(H,86,100)(H,87,102)(H,88,101)(H,89,105)(H4,76,77,79)(H3,78,90,107)/t39-,51-,52-,53+,54+,55-,56+,57-,58+,59-,60-,61+,62+,72+/m0/s1
InChIKey
WDYSQADGBBEGRQ-APSDYLPASA-N
Cross-matching ID
PubChem CID
25077455
CAS Number
127932-90-5
TTD ID
D0S6AQ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Gonadotropin-releasing hormone receptor (GNRHR) TT8R70G GNRHR_HUMAN Antagonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800008630)
2 Effects of the luteinizing-hormone-releasing hormone (LHRH) antagonist ramorelix (hoe013) and the LHRH agonist buserelin on dimethylbenz[]anthracene-induced mammary carcinoma: studies with slow-release formulations. J Cancer Res Clin Oncol. 1993;119(8):457-62.