Details of the Drug

General Information of Drug (ID: DMAU5WL)

Drug Name

BILD-733

Indication

Disease Entry	ICD 11	Status	REF
Herpes simplex virus infection	1F00	Terminated	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

827.1

Logarithm of the Partition Coefficient (xlogp)

4.5

Rotatable Bond Count (rotbonds)

21

Hydrogen Bond Donor Count (hbonddonor)

6

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C44H70N6O9
IUPAC Name: 1-[(1S)-1-[[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoyl]amino]butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-2-[(1-hydroxy-4,4-dimethylpentan-2-yl)amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
Canonical SMILES: CC(C)[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@H](C(=O)NC(CC(C)(C)C)CO)C2(CCCC2)C(=O)O)C(C)(C)C)N(C)C(=O)CCC3=CC=CC=C3
InChI: InChI=1S/C44H70N6O9/c1-28(2)34(49(9)32(52)20-19-29-17-11-10-12-18-29)38(55)47-35(43(6,7)8)39(56)46-31(25-33(53)50-23-15-16-24-50)37(54)48-36(44(41(58)59)21-13-14-22-44)40(57)45-30(27-51)26-42(3,4)5/h10-12,17-18,28,30-31,34-36,51H,13-16,19-27H2,1-9H3,(H,45,57)(H,46,56)(H,47,55)(H,48,54)(H,58,59)/t30?,31-,34-,35+,36+/m0/s1
InChIKey: KEQHTXSUCBEFIM-GSKLOGINSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Herpes simplex virus Ribonucleoside-diphosphate reductase (HSV RIR1)	TTMJX4U	RIR1_HHV11	Inhibitor	[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 800004139)
2	Resistance of herpes simplex virus type 1 to peptidomimetic ribonucleotide reductase inhibitors: selection and characterization of mutant isolates. J Virol. 1996 Feb;70(2):787-93.