Details of the Drug

General Information of Drug (ID: DMYFE23)

Drug Name

SB-206343

Synonyms

SB206343; CHEMBL326473; 2-[(1R,3S,4S)-1-BENZYL-4-[N-(BENZYLOXYCARBONYL)-L-VALYL]AMINO-3-PHENYLPENTYL]-4(5)-(2-METHYLPROPIONYL)IMIDAZOLE; RUN; SB-206343; 1hps; SB 206343; AC1L9J53; SCHEMBL13987202; BDBM50037121; N-{(1S,2S,4R)-1-benzyl-2-hydroxy-4-[5-(2-methylpropanoyl)-1H-imidazol-2-yl]-5-phenylpentyl}-N~2~-[(benzyloxy)carbonyl]-L-valinamide; {(S)-1-[(1S,2S,4R)-1-Benzyl-2-hydroxy-4-(5-isobutyryl-1H-imidazol-2-yl)-5-phenyl-pentylcarbamoyl]-2-methyl-propyl}-carbamic acid benzyl ester; benzyl N-[(2S)-1-[[(2S,3S,5R)-3-hydro

Indication

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

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

638.8

Logarithm of the Partition Coefficient (xlogp)

6.9

Rotatable Bond Count (rotbonds)

17

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C38H46N4O5
IUPAC Name: benzyl N-[(2S)-1-[[(2S,3S,5R)-3-hydroxy-5-[5-(2-methylpropanoyl)-1H-imidazol-2-yl]-1,6-diphenylhexan-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](C[C@@H](CC2=CC=CC=C2)C3=NC=C(N3)C(=O)C(C)C)O)NC(=O)OCC4=CC=CC=C4
InChI: InChI=1S/C38H46N4O5/c1-25(2)34(42-38(46)47-24-29-18-12-7-13-19-29)37(45)41-31(21-28-16-10-6-11-17-28)33(43)22-30(20-27-14-8-5-9-15-27)36-39-23-32(40-36)35(44)26(3)4/h5-19,23,25-26,30-31,33-34,43H,20-22,24H2,1-4H3,(H,39,40)(H,41,45)(H,42,46)/t30-,31+,33+,34+/m1/s1
InChIKey: RQAVEWKEUKIFLD-LVPKLHHISA-N

Cross-matching ID

PubChem CID: 446120
TTD ID: D0QH0R

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 800005565)
2	Rational design, synthesis, and crystallographic analysis of a hydroxyethylene-based HIV-1 protease inhibitor containing a heterocyclic P1'--P2' amide bond isostere. J Med Chem. 1994 Sep 16;37(19):3100-7.