Details of the Drug

General Information of Drug (ID: DMB7EGU)

Drug Name

RXP470.1

Synonyms

RXP470.1; CHEMBL507420; N-[(2s)-3-[(S)-(4-Bromophenyl)(Hydroxy)phosphoryl]-2-{[3-(3'-Chlorobiphenyl-4-Yl)-1,2-Oxazol-5-Yl]methyl}propanoyl]-L-Alpha-Glutamyl-L-Alpha-Glutamine; R47; GTPL7812; BDBM50265078; (4S)-5-amino-4-((2S)-2-((2S)-3-((4-bromophenyl)(hydroxy)phosphoryl)-2-((3-(3''-chlorobiphenyl-4-yl)isoxazol-5-yl)methyl)propanamido)-4-carboxybutanamido)-5-oxopentanoic acid

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 4

Molecular Weight (mw)

818

Logarithm of the Partition Coefficient (xlogp)

2.8

Rotatable Bond Count (rotbonds)

18

Hydrogen Bond Donor Count (hbonddonor)

6

Hydrogen Bond Acceptor Count (hbondacc)

11

Chemical Identifiers

Formula: C35H35BrClN4O10P
IUPAC Name: (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(4-bromophenyl)-hydroxyphosphoryl]methyl]-3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
Canonical SMILES: C1=CC(=CC(=C1)Cl)C2=CC=C(C=C2)C3=NOC(=C3)C[C@H](CP(=O)(C4=CC=C(C=C4)Br)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N
InChI: InChI=1S/C35H35BrClN4O10P/c36-24-8-10-27(11-9-24)52(49,50)19-23(34(47)40-29(13-15-32(44)45)35(48)39-28(33(38)46)12-14-31(42)43)17-26-18-30(41-51-26)21-6-4-20(5-7-21)22-2-1-3-25(37)16-22/h1-11,16,18,23,28-29H,12-15,17,19H2,(H2,38,46)(H,39,48)(H,40,47)(H,42,43)(H,44,45)(H,49,50)/t23-,28+,29+/m1/s1
InChIKey: PTUCPHGSAFOJAU-MGONOCMRSA-N

Cross-matching ID

PubChem CID: 44580458
TTD ID: D0B3UN

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Matrix metalloproteinase-12 (MMP-12)	TTXZ0KQ	MMP12_HUMAN	Inhibitor	[1]

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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

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Matrix metalloproteinase-12 (MMP-12)	DTT	MMP12	1.22E-106	5.08	3.56

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Molecular determinants of a selective matrix metalloprotease-12 inhibitor: insights from crystallography and thermodynamic studies. J Med Chem. 2013 Feb 14;56(3):1149-59.