Details of the Drug

General Information of Drug (ID: DM3GS2X)

Drug Name

S-2238

Synonyms

D-Phenylalanyl-L-2-piperidinecarbonyl-N-(4-nitro phenyl)-L-argininamide; H-D-Phe-pip-arg-pna; Chromogenic substrate S-2238; D-Phe-Pip-Arg-PNA; D-F-Pip-R-PNA; H-Phe-pip-arg-pna; D-Phe-Pip-Arg-paranitroanilide; H-Phe-pip-arg-p-nitroanilide; S 2238; H-D-Phenylalanyl-pip-arg-p-nitroanilide; AC1Q5KFD; AC1L3XF1; H-D-Phenylalanyl-L-pipecolyl-arginine-nitroanilide; (2s)-n-{(2s)-5-[(diaminomethylidene)amino]-1-[(4-nitrophenyl)amino]-1-oxopentan-2-yl}-1-(d-phenylalanyl)piperidine-2-carboxamidato(3-); BDBM12678; YDMBNDUHUNWWRP-VJBWXMMDSA-N; BDBM233013; ZINC14950391

Indication

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

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

552.6

Logarithm of the Partition Coefficient (xlogp)

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C27H36N8O5
IUPAC Name: (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]piperidine-2-carboxamide
Canonical SMILES: C1CCN([C@@H](C1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC2=CC=C(C=C2)[N+](=O)[O-])C(=O)[C@@H](CC3=CC=CC=C3)N
InChI: InChI=1S/C27H36N8O5/c28-21(17-18-7-2-1-3-8-18)26(38)34-16-5-4-10-23(34)25(37)33-22(9-6-15-31-27(29)30)24(36)32-19-11-13-20(14-12-19)35(39)40/h1-3,7-8,11-14,21-23H,4-6,9-10,15-17,28H2,(H,32,36)(H,33,37)(H4,29,30,31)/t21-,22+,23+/m1/s1
InChIKey: YDMBNDUHUNWWRP-VJBWXMMDSA-N

Cross-matching ID

PubChem CID: 123853
CAS Number: 64815-81-2
TTD ID: D01WDB

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Coagulation factor IIa (F2)	TT6L509	THRB_HUMAN	Inhibitor	[1]

Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Prothrombin (F2)	OTNFSM49	THRB_HUMAN	Biotransformations	[2]

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Screening for selective thrombin inhibitors in mushrooms. Blood Coagul Fibrinolysis. 2001 Mar;12(2):123-8.
2	Simplified assay for antithrombin III activity using chromogenic peptide substrate. Manual and automated method. Scand J Haematol. 1983 Nov;31(5):427-36. doi: 10.1111/j.1600-0609.1983.tb01538.x.