Details of the Drug

General Information of Drug (ID: DM0LKPE)

Drug Name
LXT-101
Synonyms DepoLXT-101; GnRH antagonist (sustained release, prostate cancer), Beijing Institute of Pharmacology and Toxicology
Indication
Disease Entry ICD 11 Status REF
Prostate cancer 2C82.0 Investigative [1]
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 1414.1
Logarithm of the Partition Coefficient (xlogp) 2
Rotatable Bond Count (rotbonds) 38
Hydrogen Bond Donor Count (hbonddonor) 15
Hydrogen Bond Acceptor Count (hbondacc) 15
Chemical Identifiers
Formula
C70H93ClN18O12
IUPAC Name
(2S)-1-[(2S)-2-[[(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-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
Canonical SMILES
C[C@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC2=CN=CC=C2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@@H](CC3=CC=CC=C3)NC(=O)[C@@H](CC4=CC=C(C=C4)Cl)NC(=O)[C@@H](CC5=CC6=CC=CC=C6C=C5)NC(=O)C
InChI
InChI=1S/C70H93ClN18O12/c1-40(2)32-52(61(94)83-51(20-12-30-79-70(75)76)68(101)89-31-13-21-58(89)67(100)80-41(3)59(72)92)84-64(97)56(37-46-16-10-28-77-38-46)85-60(93)50(19-11-29-78-69(73)74)82-66(99)57(39-90)88-65(98)54(34-43-14-6-5-7-15-43)87-63(96)55(35-44-23-26-49(71)27-24-44)86-62(95)53(81-42(4)91)36-45-22-25-47-17-8-9-18-48(47)33-45/h5-10,14-18,22-28,33,38,40-41,50-58,90H,11-13,19-21,29-32,34-37,39H2,1-4H3,(H2,72,92)(H,80,100)(H,81,91)(H,82,99)(H,83,94)(H,84,97)(H,85,93)(H,86,95)(H,87,96)(H,88,98)(H4,73,74,78)(H4,75,76,79)/t41-,50+,51+,52+,53-,54-,55-,56-,57+,58+/m1/s1
InChIKey
CRMRBNHNJMIODJ-OIIKBFRESA-N
Cross-matching ID
PubChem CID
46174261
TTD ID
D01BUT

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 [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 In vivo characterization of a novel GnRH (gonadotropin-releasing hormone) antagonist, LXT-101, in normal male rats. Regul Pept. 2006 Sep 11;136(1-3):122-9.