Details of the Drug

General Information of Drug (ID: DMR7HV3)

Drug Name

METHYL-PHE-PRO-AMINO-CYCLOHEXYLGLYCINE

Synonyms

METHYL-PHE-PRO-AMINO-CYCLOHEXYLGLYCINE; CHEMBL125181; L-371912; MIN; (2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide; 1tom; AC1L9MBI; SCHEMBL7585036; BDBM50366827; BDBM50056771; DB08187; N-methyl-D-phenylalanyl-N-[(trans-4-aminocyclohexyl)methyl]-L-prolinamide; (2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]-N-{[(1s,4s)-4-aminocyclohexyl]methyl}pyrrolidine-2-carboxamide

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

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

386.5

Logarithm of the Partition Coefficient (xlogp)

1.8

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C22H34N4O2
IUPAC Name: (2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
Canonical SMILES: CN[C@H](CC1=CC=CC=C1)C(=O)N2CCC[C@H]2C(=O)NCC3CCC(CC3)N
InChI: InChI=1S/C22H34N4O2/c1-24-19(14-16-6-3-2-4-7-16)22(28)26-13-5-8-20(26)21(27)25-15-17-9-11-18(23)12-10-17/h2-4,6-7,17-20,24H,5,8-15,23H2,1H3,(H,25,27)/t17?,18?,19-,20+/m1/s1
InChIKey: MDSVGJAUFNXYRR-TUNPWDSISA-N

Cross-matching ID

PubChem CID: 448763
TTD ID: D01RTU

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.