Details of the Drug

General Information of Drug (ID: DMXGA56)

Drug Name

Org-30850

Synonyms

136208-71-4; Org-300850

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 4

Molecular Weight (mw)

1441.5

Logarithm of the Partition Coefficient (xlogp)

4

Rotatable Bond Count (rotbonds)

38

Hydrogen Bond Donor Count (hbonddonor)

15

Hydrogen Bond Acceptor Count (hbondacc)

16

Chemical Identifiers

Formula: C69H91Cl2N15O13S
IUPAC Name: (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-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](CCCCN)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CSC4=CC=CC=C43)NC(=O)[C@H](CC5=CC=C(C=C5)Cl)NC(=O)[C@H](CC6=CC=C(C=C6)Cl)NC(=O)C
InChI: InChI=1S/C69H91Cl2N15O13S/c1-38(2)31-51(61(92)80-50(13-9-29-76-69(74)75)68(99)86-30-10-14-57(86)67(98)77-39(3)59(73)90)81-60(91)49(12-7-8-28-72)79-63(94)53(34-43-20-26-47(89)27-21-43)83-66(97)56(36-87)85-65(96)55(35-44-37-100-58-15-6-5-11-48(44)58)84-64(95)54(33-42-18-24-46(71)25-19-42)82-62(93)52(78-40(4)88)32-41-16-22-45(70)23-17-41/h5-6,11,15-27,37-39,49-57,87,89H,7-10,12-14,28-36,72H2,1-4H3,(H2,73,90)(H,77,98)(H,78,88)(H,79,94)(H,80,92)(H,81,91)(H,82,93)(H,83,97)(H,84,95)(H,85,96)(H4,74,75,76)/t39-,49-,50-,51-,52-,53-,54-,55-,56-,57+/m0/s1
InChIKey: ONHXPWXXSUUCDR-IQZQIIRESA-N

Cross-matching ID

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	Modulator	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	In vivo effects of a potent GnRH antagonist ORG 30850: physiologic evidence that down-regulation of GnRH receptors does not occur. J Soc Gynecol Investig. 1994 Oct-Dec;1(4):290-6.