Details of the Drug

General Information of Drug (ID: DMM5O30)

Drug Name

RXP-407

Synonyms

RXP 407

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): 2

Molecular Weight (mw)

498.5

Logarithm of the Partition Coefficient (xlogp)

-1.6

Rotatable Bond Count (rotbonds)

13

Hydrogen Bond Donor Count (hbonddonor)

6

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C21H31N4O8P
IUPAC Name: (3S)-3-acetamido-4-[[(1R)-1-[[(2S)-3-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]-hydroxyphosphoryl]-2-phenylethyl]amino]-4-oxobutanoic acid
Canonical SMILES: C[C@H](CP(=O)([C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)NC(=O)C)O)C(=O)N[C@@H](C)C(=O)N
InChI: InChI=1S/C21H31N4O8P/c1-12(20(30)23-13(2)19(22)29)11-34(32,33)17(9-15-7-5-4-6-8-15)25-21(31)16(10-18(27)28)24-14(3)26/h4-8,12-13,16-17H,9-11H2,1-3H3,(H2,22,29)(H,23,30)(H,24,26)(H,25,31)(H,27,28)(H,32,33)/t12-,13+,16+,17-/m1/s1
InChIKey: OCAZUTUOYLAIOA-OSRSDYAFSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Angiotensin-converting enzyme (ACE)	TTL69WB	ACE_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

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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
Angiotensin-converting enzyme (ACE)	DTT	SLC33A1	2.62E-01	-0.01	-0.06

Molecular Expression Atlas (MEA)

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References

1	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. (Ligand id: 7894).
2	New ketomethylene inhibitor analogues: synthesis and assessment of structural determinants for N-domain selective inhibition of angiotensin-converting enzyme. Biol Chem. 2012 May;393(6):485-93.