Details of the Drug

General Information of Drug (ID: DM0MO8I)

• Drug Name: BQ-123
• Synonyms: BQ-123; 136553-81-6; BQ123; BQ 123; Cyclo(D-trp-D-asp-pro-D-val-leu); UNII-S2A8YZM151; CHEBI:2965; S2A8YZM151; CHEMBL314691; cyclo[D-Trp-D-Asp-Pro-D-Val-Leu]; cyclo(D-Asp-Pro-D-Val-Leu-D-Trp); cyclo(-D-Trp-D-Asp-Pro-D-Val-Leu); cyclo-[D-Asp-Pro-d-Val-Leu-d-Trp]; cyclo-(D-Asp-Pro-D-Val-Leu-D-Trp); Cyclo(D-trp-D-asp-L-pro-D-val-L-leu); Cyclo[D-trp-D-asp-L-pro-D-val-L-leu]; cyclo[(D)Trp-(D)Asp-Pro-(D)Val-Leu]; cyclo[D-Asp-L-Pro-D-Val-L-Leu-D-Trp]; cyclo(D-Asp-L-Pro-D-Val-L-Leu-D-Trp)

Indication

Disease Entry	ICD 11	Status	REF
Pulmonary arterial hypertension	BB01.0	Phase 2	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 610.7
  Logarithm of the Partition Coefficient (xlogp); 2.2
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 6
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C31H42N6O7
  IUPAC Name: 2-[(3R,6R,9S,12R,15S)-6-(1H-indol-3-ylmethyl)-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetic acid
  Canonical SMILES: CC(C)C[C@H]1C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(=O)N1)C(C)C)CC(=O)O)CC3=CNC4=CC=CC=C43
  InChI: InChI=1S/C31H42N6O7/c1-16(2)12-21-27(40)33-22(13-18-15-32-20-9-6-5-8-19(18)20)28(41)35-23(14-25(38)39)31(44)37-11-7-10-24(37)29(42)36-26(17(3)4)30(43)34-21/h5-6,8-9,15-17,21-24,26,32H,7,10-14H2,1-4H3,(H,33,40)(H,34,43)(H,35,41)(H,36,42)(H,38,39)/t21-,22+,23+,24-,26+/m0/s1
  InChIKey: VYCMAAOURFJIHD-PJNXIOHISA-N
• Cross-matching ID:
  PubChem CID: 443289
  ChEBI ID: CHEMBL314691
  CAS Number: 136553-81-6
  UNII: S2A8YZM151
  DrugBank ID: DB12054
  TTD ID: D09LQK
  VARIDT ID: DR01381
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Endothelin A receptor (EDNRA)	TTKRD0G	EDNRA_HUMAN	Antagonist	[2]

Drug Transporter (DTP)

DTP Name	DTP ID	UniProt ID	MOA	REF
Multidrug resistance-associated protein 2 (ABCC2)	DTFI42L	MRP2_HUMAN	Substrate	[3]
Organic anion transporting polypeptide 1A2 (SLCO1A2)	DTE2B1D	SO1A2_HUMAN	Substrate	[4]
Organic anion transporting polypeptide 1B1 (SLCO1B1)	DT3D8F0	SO1B1_HUMAN	Substrate	[5]
Organic anion transporting polypeptide 1B3 (SLCO1B3)	DT9C1TS	SO1B3_HUMAN	Substrate	[4]

Molecular Expression Atlas of This Drug

• The Studied Disease: Pulmonary arterial hypertension
• ICD Disease Classification: BB01.0

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Endothelin A receptor (EDNRA)	DTT	EDNRA	3.19E-05	-2.69	-1.71
Multidrug resistance-associated protein 2 (ABCC2)	DTP	MRP2	1.58E-01	-4.23E-01	-7.28E-01
Organic anion transporting polypeptide 1A2 (SLCO1A2)	DTP	OATP1A2	5.20E-01	-2.26E-01	-4.65E-01
Organic anion transporting polypeptide 1B3 (SLCO1B3)	DTP	OATP1B3	2.08E-04	3.94E-02	1.17E-01
Organic anion transporting polypeptide 1B1 (SLCO1B1)	DTP	OATP1B1	7.59E-01	-3.08E-02	-1.64E-01

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: 997).
• [2] Endothelin in heart failure: a promising therapeutic target Heart. 1997 Feb;77(2):93-4.
• [3] Human intestinal transporter database: QSAR modeling and virtual profiling of drug uptake, efflux and interactions. Pharm Res. 2013 Apr;30(4):996-1007.
• [4] Organic anion-transporting polypeptide B (OATP-B) and its functional comparison with three other OATPs of human liver. Gastroenterology. 2001 Feb;120(2):525-33.
• [5] Organic anion transporting polypeptide 1B1: a genetically polymorphic transporter of major importance for hepatic drug uptake. Pharmacol Rev. 2011 Mar;63(1):157-81.