Details of the Drug

General Information of Drug (ID: DMP70FI)

Drug Name
BIBT986
Synonyms
Tanogitran; UNII-X5QRR6Z56Q; X5QRR6Z56Q; CHEMBL1270156; Tanogitran [INN]; BIBT986; 637328-69-9; SCHEMBL2471738; MAOALPSHCIBFJZ-RUZDIDTESA-N; ZINC64527030; BDBM50328705; J3.538.630K; (R)-2-(4-Amidinophenylaminomethyl)-1-methyl-5-[l -(carboxymethylamino)-1-(pyrrolidinocarbonyl)-ethyl]-benzimidazole; (R)-2-(4-amidinophenylaminomethyl)-1-methyl-5-[1-(carboxymethylamino)-1-(pyrrolidinocarbonyl) -ethyl]-benzimidazole
Indication
Disease Entry ICD 11 Status REF
Thrombosis DB61-GB90 Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 477.6
Topological Polar Surface Area (xlogp) -1
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C25H31N7O3
IUPAC Name
2-[[(2R)-2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]acetic acid
Canonical SMILES
C[C@@](C1=CC2=C(C=C1)N(C(=N2)CNC3=CC=C(C=C3)C(=N)N)C)(C(=O)N4CCCC4)NCC(=O)O
InChI
InChI=1S/C25H31N7O3/c1-25(29-15-22(33)34,24(35)32-11-3-4-12-32)17-7-10-20-19(13-17)30-21(31(20)2)14-28-18-8-5-16(6-9-18)23(26)27/h5-10,13,28-29H,3-4,11-12,14-15H2,1-2H3,(H3,26,27)(H,33,34)/t25-/m1/s1
InChIKey
MAOALPSHCIBFJZ-RUZDIDTESA-N
Cross-matching ID
PubChem CID
9826322
CAS Number
637328-69-9
TTD ID
D0X2NN

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Coagulation factor Xa (F10) TTCIHJA FA10_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Thrombosis
ICD Disease Classification DB61-GB90
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Coagulation factor Xa (F10) DTT F10 4.84E-02 -0.28 -0.9
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression 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 800024917)
2 Pharmacokinetics and pharmacodynamics of BIBT 986, a novel small molecule dual inhibitor of thrombin and factor Xa. J Thromb Haemost. 2006 Jul;4(7):1502-9.
3 Pfizer. Product Development Pipeline. March 31 2009.
4 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
5 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. (Target id: 2359).
6 2017 FDA drug approvals.Nat Rev Drug Discov. 2018 Feb;17(2):81-85.
7 Company report (Portola)
8 Natural products as sources of new drugs over the last 25 years. J Nat Prod. 2007 Mar;70(3):461-77.
9 Serum zinc concentrations: contamination from laboratory equipment. JPEN J Parenter Enteral Nutr. 1979 May-Jun;3(3):179-81.
10 Biochemistry and clinical pharmacology of new anticoagulant agents. Pathophysiol Haemost Thromb. 2002 Sep-Dec;32(5-6):218-24.
11 Effect of factor X inhibition on coagulation activation and cytokine induction in human systemic inflammation. J Infect Dis. 2002 Nov 1;186(9):1270-6.
12 Haemophilia B: Christmas disease. Expert Opin Pharmacother. 2005 Aug;6(9):1517-24.