Details of the Drug

General Information of Drug (ID: DMUOPBF)

Drug Name
BILD-1263
Indication
Disease Entry ICD 11 Status REF
Herpes simplex virus infection 1F00 Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 917.2
Logarithm of the Partition Coefficient (xlogp) 6.5
Rotatable Bond Count (rotbonds) 23
Hydrogen Bond Donor Count (hbonddonor) 6
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C51H76N6O9
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-[[(2S)-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)N[C@@H](CC(C)(C)C)CO)C2(CCCC2)C(=O)O)C(C)(C)C)N(C)C(=O)C(CC3=CC=CC=C3)CC4=CC=CC=C4
InChI
InChI=1S/C51H76N6O9/c1-33(2)40(56(9)47(64)36(28-34-20-12-10-13-21-34)29-35-22-14-11-15-23-35)44(61)54-41(50(6,7)8)45(62)53-38(30-39(59)57-26-18-19-27-57)43(60)55-42(51(48(65)66)24-16-17-25-51)46(63)52-37(32-58)31-49(3,4)5/h10-15,20-23,33,36-38,40-42,58H,16-19,24-32H2,1-9H3,(H,52,63)(H,53,62)(H,54,61)(H,55,60)(H,65,66)/t37-,38-,40-,41+,42+/m0/s1
InChIKey
ZEZGINAYPYMJJU-HOMVEOSBSA-N
Cross-matching ID
PubChem CID
513004
ChEBI ID
CHEMBL330978
TTD ID
D0HP3M
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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]
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 800004429)
2 Evaluation of a peptidomimetic ribonucleotide reductase inhibitor with a murine model of herpes simplex virus type 1 ocular disease. Antimicrob Agents Chemother. 1996 May;40(5):1078-84.