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]
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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)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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: CHEBI:83620
CAS Number: 149759-96-6
TTD ID: D03GQH

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]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
NF-kappa-B inhibitor alpha (NFKBIA)	OTFT924M	IKBA_HUMAN	Post-Translational Modifications	[2]
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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.