Details of the Drug

General Information of Drug (ID: DMRLXC3)

Drug Name

CGP-70726

Indication

Disease Entry	ICD 11	Status	REF
Human immunodeficiency virus-1 infection	1C62	Terminated	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

689.8

Logarithm of the Partition Coefficient (xlogp)

6.2

Rotatable Bond Count (rotbonds)

18

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C38H51N5O7
IUPAC Name: methyl N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-phenylphenyl)methyl]amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Canonical SMILES: CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN(CC2=CC=C(C=C2)C3=CC=CC=C3)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O)NC(=O)OC
InChI: InChI=1S/C38H51N5O7/c1-25(2)32(40-36(47)49-6)34(45)39-30(22-26-14-10-8-11-15-26)31(44)24-43(42-35(46)33(38(3,4)5)41-37(48)50-7)23-27-18-20-29(21-19-27)28-16-12-9-13-17-28/h8-21,25,30-33,44H,22-24H2,1-7H3,(H,39,45)(H,40,47)(H,41,48)(H,42,46)/t30-,31-,32-,33+/m0/s1
InChIKey: BYEWWQZDUPJZHX-ZWDYZTTJSA-N

Cross-matching ID

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)

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 800007747)
2	Oral bioavailability of a poorly water soluble HIV-1 protease inhibitor incorporated into pH-sensitive particles: effect of the particle size and nutritional state. J Control Release. 2000 Aug 10;68(2):291-8.