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]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

477.6

Logarithm of the Partition Coefficient (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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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.