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]
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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)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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
CAS Number: 112190-24-6
TTD ID: D07PSP

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.