Details of the Drug

General Information of Drug (ID: DMRBXEA)

Drug Name
U-75875
Synonyms
U-75875; U 75875; 112190-24-6; CHEMBL3350189; U75875; Pnu-75875; 1hiv; AC1NUHX2; Noa-his-cha-psi(CH(OH)CH(OH))-val-ile-amp; NOA-HIS-CAV-ILE-APY; SCHEMBL15532017; DTXSID20149940; BDBM50212827; 1-Naphthoxyacetyl-histidyl-5-amino-6-cyclohexyl-3,4-dihydroxy-2-isopropylhexanoyl-isoleucyl-2-aminopyridine; Noa-His-Cha.psi.[CHOHCHOH]Val-Ile-Amp; L-Idonamide, 6-cyclohexyl-2,5,6-trideoxy-5-[[(2S)-3-(1H-imidazol-4-yl)-2-[[(1-naphthalenyloxy)acetyl]amino]-1-oxopropyl]amino]-2-(1-methylethyl)-N-[(1S,2S)-2-methyl-1-[[(2-pyridinylmethyl
Indication
Disease Entry ICD 11 Status REF
Human immunodeficiency virus infection 1C62 Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 812
Logarithm of the Partition Coefficient (xlogp) 6.1
Rotatable Bond Count (rotbonds) 21
Hydrogen Bond Donor Count (hbonddonor) 7
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C45H61N7O7
IUPAC Name
(2R,3R,4R,5S)-6-cyclohexyl-3,4-dihydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-ylhexanamide
Canonical SMILES
CC[C@H](C)[C@@H](C(=O)NCC1=CC=CC=N1)NC(=O)[C@@H]([C@H]([C@@H]([C@H](CC2CCCCC2)NC(=O)[C@H](CC3=CN=CN3)NC(=O)COC4=CC=CC5=CC=CC=C54)O)O)C(C)C
InChI
InChI=1S/C45H61N7O7/c1-5-29(4)40(45(58)48-25-32-18-11-12-21-47-32)52-44(57)39(28(2)3)42(55)41(54)35(22-30-14-7-6-8-15-30)51-43(56)36(23-33-24-46-27-49-33)50-38(53)26-59-37-20-13-17-31-16-9-10-19-34(31)37/h9-13,16-21,24,27-30,35-36,39-42,54-55H,5-8,14-15,22-23,25-26H2,1-4H3,(H,46,49)(H,48,58)(H,50,53)(H,51,56)(H,52,57)/t29-,35-,36-,39+,40-,41+,42+/m0/s1
InChIKey
ZTKCGLWIXHAITR-JIFWBGJESA-N
Cross-matching ID
PubChem CID
5479205
ChEBI ID
CHEMBL3350189
CAS Number
112190-24-6
TTD ID
D07PSP
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Human immunodeficiency virus Protease (HIV PR) TT5FNQT POL_HV1B1 Modulator [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 800002095)
2 Effects of U-75875, a peptidomimetic inhibitor of retroviral proteases, on simian immunodeficiency virus infection in rhesus monkeys. Antimicrob Agents Chemother. 1994 Jun;38(6):1277-83.