Details of the Drug

General Information of Drug (ID: DMQWOZ5)

Drug Name

BC-264

Synonyms

BC264; BC 264

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 4

Molecular Weight (mw)

1106.2

Logarithm of the Partition Coefficient (xlogp)

4.7

Rotatable Bond Count (rotbonds)

32

Hydrogen Bond Donor Count (hbonddonor)

10

Hydrogen Bond Acceptor Count (hbondacc)

15

Chemical Identifiers

Formula: C53H71N9O15S
IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-2-[(3-amino-3-oxopropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]amino]-4-[[(2S)-1-[[(1S)-1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-sulfooxyphenyl)propanoyl]amino]pentyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
Canonical SMILES: CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@H](CCCC)NC(=O)[C@H](CC2=CC=C(C=C2)OS(=O)(=O)O)NC(=O)OC(C)(C)C)N(C)C(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)CC(=O)N
InChI: InChI=1S/C53H71N9O15S/c1-7-9-20-42(62(6)51(71)41(56-45(64)30-43(54)63)28-34-31-55-37-19-15-14-18-36(34)37)50(70)58-40(29-46(65)66)47(67)57-38(26-32-16-12-11-13-17-32)48(68)60-44(21-10-8-2)61-49(69)39(59-52(72)76-53(3,4)5)27-33-22-24-35(25-23-33)77-78(73,74)75/h11-19,22-25,31,38-42,44,55H,7-10,20-21,26-30H2,1-6H3,(H2,54,63)(H,56,64)(H,57,67)(H,58,70)(H,59,72)(H,60,68)(H,61,69)(H,65,66)(H,73,74,75)/t38-,39-,40-,41-,42-,44-/m0/s1
InChIKey: LEXXPLMUWFLNAN-OZUMUDGSSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Gastrin/cholecystokinin type B receptor (CCKBR)	TTVFO0U	GASR_HUMAN	Agonist	[2]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Gastrin/cholecystokinin type B receptor (CCKBR)	DTT	CCKBR	6.53E-01	1.00E-03	4.05E-03

Molecular Expression Atlas (MEA)

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References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 897).
2	Synthesis and biological characterisation of [3H]BBL454, a new CCK2 selective radiolabelled agonist displaying original pharmacological properties. Bioorg Med Chem Lett. 2004 Jan 19;14(2):369-72.