Details of the Drug

General Information of Drug (ID: DMZMUG2)

Drug Name

BILD-1357

Synonyms

BILD 1357; AC1LAKBO; 1-[[2-(2-{2-[(2-Benzyl-4-phenyl-butyryl)-methyl-amino]-3-methyl-butyrylamino}-3,3-dimethyl-butyrylamino)-4-oxo-4-pyrrolidin-1-yl-butyrylamino]-(1-ethyl-2,2-dimethyl-propylcarbamoyl)-methyl]-cyclopentanecarboxylic acid; 1-[(1S)-1-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-benzyl-4-phenylbutanoyl)-methylamino]-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-2-[[(3R)-2,2-dimethylpentan-3-yl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

901.2

Logarithm of the Partition Coefficient (xlogp)

7.7

Rotatable Bond Count (rotbonds)

22

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C51H76N6O8
IUPAC Name: 1-[(1S)-1-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-benzyl-3-phenylpropanoyl)-methylamino]-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-2-[[(3R)-2,2-dimethylpentan-3-yl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
Canonical SMILES: CC[C@H](C(C)(C)C)NC(=O)[C@H](C1(CCCC1)C(=O)O)NC(=O)[C@H](CC(=O)N2CCCC2)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)C(CC3=CC=CC=C3)CC4=CC=CC=C4
InChI: InChI=1S/C51H76N6O8/c1-11-38(49(4,5)6)53-46(62)42(51(48(64)65)26-18-19-27-51)55-43(59)37(32-39(58)57-28-20-21-29-57)52-45(61)41(50(7,8)9)54-44(60)40(33(2)3)56(10)47(63)36(30-34-22-14-12-15-23-34)31-35-24-16-13-17-25-35/h12-17,22-25,33,36-38,40-42H,11,18-21,26-32H2,1-10H3,(H,52,61)(H,53,62)(H,54,60)(H,55,59)(H,64,65)/t37-,38+,40-,41+,42+/m0/s1
InChIKey: QRACUPFHILQVKO-ZEIRWQBWSA-N

Cross-matching ID

PubChem CID: 9832760
TTD ID: D0U4WY

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)

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 800009082)
2	Peptidomimetic inhibitors of herpes simplex virus ribonucleotide reductase with improved in vivo antiviral activity. J Med Chem. 1996 Oct 11;39(21):4173-80.