Details of the Drug

General Information of Drug (ID: DM5EKPM)

Drug Name
B-581
Synonyms
149759-96-6; B581; FTase Inhibitor I; B 581; B-581; CHEMBL91722; CHEBI:83620; N-[2(S)-(2(R)-2-Amino-3-mercaptopropylamino)-3-methylbutyl]-L-phenylalanyl-L-methionine trifluoroacetate salt; (S)-2-((S)-2-((S)-2-((R)-2-amino-3-mercaptopropylamino)-3-methylbutylamino)-3-phenylpropanamido)-4-(methylthio)butanoic acid; CBiol_001875; H-Cys-psi(CH2NH)Val-psi(CH2NH)Phe-Met-OH; AC1L31RF; BSPBio_001466; KBioSS_000186; KBioGR_000186; SCHEMBL2723960; KBio3_000372; KBio2_005322; KBio2_000186; KBio3_000371; KBio2_002754; CTK8E9094
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 470.7
Logarithm of the Partition Coefficient (xlogp) -0.1
Rotatable Bond Count (rotbonds) 16
Hydrogen Bond Donor Count (hbonddonor) 6
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C22H38N4O3S2
IUPAC Name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylbutyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
Canonical SMILES
CC(C)[C@@H](CN[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCSC)C(=O)O)NC[C@H](CS)N
InChI
InChI=1S/C22H38N4O3S2/c1-15(2)20(24-12-17(23)14-30)13-25-19(11-16-7-5-4-6-8-16)21(27)26-18(22(28)29)9-10-31-3/h4-8,15,17-20,24-25,30H,9-14,23H2,1-3H3,(H,26,27)(H,28,29)/t17-,18+,19+,20-/m1/s1
InChIKey
QISLMXIYRQCLIR-FUMNGEBKSA-N
Cross-matching ID
PubChem CID
132887
ChEBI ID
CHEMBL91722
CAS Number
149759-96-6
TTD ID
D03GQH
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Protein prenyl transferase (PPTF) TTV8ETH NOUNIPROTAC Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Nuclear factor NF-kappa-B p105 subunit (NFKB1) OTNRRD8I NFKB1_HUMAN Gene/Protein Processing [2]
Transcription factor p65 (RELA) OTUJP9CN TF65_HUMAN Gene/Protein Processing [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Spectroscopic study of fluorescent peptides for prenyl transferase assays. J Pharm Biomed Anal. 2005 Mar 9;37(3):417-22.
2 Constitutive activation of NF-kappaB in Ki-ras-transformed prostate epithelial cells. Oncogene. 2002 Jul 4;21(29):4490-7. doi: 10.1038/sj.onc.1205547.