Details of the Drug

General Information of Drug (ID: DM0DLC1)

Drug Name

A-75998

Synonyms

CHEMBL263839

Indication

Disease Entry	ICD 11	Status	REF
Hormone deficiency	5A61.1	Discontinued in Phase 1	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 5

Molecular Weight (mw)

1535.2

Logarithm of the Partition Coefficient (xlogp)

5.5

Rotatable Bond Count (rotbonds)

41

Hydrogen Bond Donor Count (hbonddonor)

13

Hydrogen Bond Acceptor Count (hbondacc)

18

Chemical Identifiers

Formula: C80H104ClN15O14
IUPAC Name: (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-amino-7-oxo-7-pyridin-4-ylheptanoyl]amino]-4-methylpentanoyl]amino]-6-amino-7-methyloctanoyl]-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](CCCC(C(C)C)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCC(C(=O)C2=CC=NC=C2)N)NC(=O)[C@H](CC3=CC=C(C=C3)O)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CC4=CN=CC=C4)NC(=O)[C@H](CC5=CC=C(C=C5)Cl)NC(=O)[C@H](CC6=CC7=CC=CC=C7C=C6)NC(=O)C
InChI: InChI=1S/C80H104ClN15O14/c1-46(2)38-63(73(103)90-62(20-10-17-59(82)47(3)4)80(110)96-37-13-21-68(96)77(107)87-48(5)71(84)101)91-72(102)61(19-11-18-60(83)70(100)55-32-35-85-36-33-55)89-78(108)69(43-51-25-30-58(99)31-26-51)95(7)79(109)67(45-97)94-76(106)66(42-53-14-12-34-86-44-53)93-75(105)65(40-50-23-28-57(81)29-24-50)92-74(104)64(88-49(6)98)41-52-22-27-54-15-8-9-16-56(54)39-52/h8-9,12,14-16,22-36,39,44,46-48,59-69,97,99H,10-11,13,17-21,37-38,40-43,45,82-83H2,1-7H3,(H2,84,101)(H,87,107)(H,88,98)(H,89,108)(H,90,103)(H,91,102)(H,92,104)(H,93,105)(H,94,106)/t48-,59?,60?,61-,62-,63-,64-,65-,66-,67-,68+,69-/m0/s1
InChIKey: WGWPBHBZVYAVTQ-HQDLIPOVSA-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	Antagonist	[2]

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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 800003694)
2	Physicochemical properties of A-75998, an antagonist of luteinizing hormone releasing hormone. J Pharm Sci. 1995 Aug;84(8):953-8.