Details of the Drug

General Information of Drug (ID: DM471ZH)

Drug Name
ORE-1001
Synonyms
MLN-4760; UNII-4LD0ZHV25K; 4LD0ZHV25K; CHEMBL429844; MLN 4760; 305335-31-3; (S,S)-2-{1-CARBOXY-2-[3-(3,5-DICHLORO-BENZYL)-3H-IMIDAZOL-4-YL]-ETHYLAMINO}-4-METHYL-PENTANOIC ACID; XX5; N-[(1s)-1-carboxy-3-methylbutyl]-3-(3,5-dichlorobenzyl)-l-histidine; (2S)-2-[[(2S)-3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-hydroxy-1-oxopropan-2-yl]amino]-4-methylpentanoic acid; AC1L9LSK; GTPL7866; SCHEMBL1691048; BDBM21489; DTXSID70184609; ZINC1549629; DB12271; HY-19414; CS-0015513
Indication
Disease Entry ICD 11 Status REF
Diabetic complication 5A2Y Phase 1/2 [1]
Type-2 diabetes 5A11 Discontinued in Phase 1 [2]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 428.3
Logarithm of the Partition Coefficient (xlogp) 1.4
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C19H23Cl2N3O4
IUPAC Name
(2S)-2-[[(1S)-1-carboxy-2-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
Canonical SMILES
CC(C)C[C@@H](C(=O)O)N[C@@H](CC1=CN=CN1CC2=CC(=CC(=C2)Cl)Cl)C(=O)O
InChI
InChI=1S/C19H23Cl2N3O4/c1-11(2)3-16(18(25)26)23-17(19(27)28)7-15-8-22-10-24(15)9-12-4-13(20)6-14(21)5-12/h4-6,8,10-11,16-17,23H,3,7,9H2,1-2H3,(H,25,26)(H,27,28)/t16-,17-/m0/s1
InChIKey
NTCCRGGIJNDEAB-IRXDYDNUSA-N
Cross-matching ID
PubChem CID
448281
ChEBI ID
CHEMBL429844
CAS Number
305335-31-3
UNII
4LD0ZHV25K
DrugBank ID
DB12271
TTD ID
D08EYQ
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Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Angiotensin-converting enzyme 2 (ACE2) TTUI5H7 ACE2_HUMAN Inhibitor [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Diabetic complication
ICD Disease Classification 5A2Y
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Angiotensin-converting enzyme 2 (ACE2) DTT ACE2 3.93E-02 0.4 1.1
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT01039597) Safety and Activity of ORE1001 in Subjects With Ulcerative Colitis. U.S. National Institutes of Health.
2 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: 7866).
3 Effects of the ACE2 inhibitor GL1001 on acute dextran sodium sulfate-induced colitis in mice. Inflamm Res. 2009 Nov;58(11):819-27.