Drug Information

Drug ID:  NPD3497
Drug Name:  ORE-1001
Molecular Formula:  C19H23Cl2N3O4
Canonical SMILES:  CC(C[C@@H](C(=O)O)N[C@H](C(=O)O)Cc1cncn1Cc1cc(Cl)cc(c1)Cl)C
Standard 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
Standard InCHIKey:  NTCCRGGIJNDEAB-IRXDYDNUSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD3497

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
Intermediate Similarity 0.7256 NPC238945
Intermediate Similarity 0.7207 NPC69843
Intermediate Similarity 0.7117 NPC323244
Intermediate Similarity 0.7062 NPC473376
Intermediate Similarity 0.7051 NPC177996
Intermediate Similarity 0.7051 NPC147983
Intermediate Similarity 0.7023 NPC54981
Remote Similarity 0.6991 NPC328924
Remote Similarity 0.6919 NPC54537
Remote Similarity 0.6915 NPC282531
Remote Similarity 0.6906 NPC210947
Remote Similarity 0.6884 NPC71238
Remote Similarity 0.6872 NPC126634
Remote Similarity 0.6842 NPC469975
Remote Similarity 0.6834 NPC469938
Remote Similarity 0.6824 NPC295452
Remote Similarity 0.6824 NPC171393
Remote Similarity 0.6816 NPC126709
Remote Similarity 0.6816 NPC283219
Remote Similarity 0.6816 NPC248041
Remote Similarity 0.6804 NPC54744
Remote Similarity 0.6766 NPC14113
Remote Similarity 0.6766 NPC84827
Remote Similarity 0.6766 NPC145885
Remote Similarity 0.6745 NPC293917
Remote Similarity 0.6727 NPC282247
Remote Similarity 0.6716 NPC471609
Remote Similarity 0.6716 NPC267885
Remote Similarity 0.6699 NPC235684
Remote Similarity 0.6685 NPC286696
Remote Similarity 0.6683 NPC228835
Remote Similarity 0.6681 NPC64216
Remote Similarity 0.6667 NPC203468
Remote Similarity 0.6667 NPC110500
Remote Similarity 0.6667 NPC477420
Remote Similarity 0.6667 NPC149155
Remote Similarity 0.6667 NPC477418
Remote Similarity 0.6636 NPC320968
Remote Similarity 0.6635 NPC213629
Remote Similarity 0.662 NPC171317
Remote Similarity 0.6618 NPC94752
Remote Similarity 0.6618 NPC62749
Remote Similarity 0.6612 NPC237812
Remote Similarity 0.6612 NPC18223
Remote Similarity 0.6596 NPC327477
Remote Similarity 0.6595 NPC185903
Remote Similarity 0.6587 NPC17059
Remote Similarity 0.6561 NPC242923
Remote Similarity 0.6557 NPC470140
Remote Similarity 0.6541 NPC470139
Remote Similarity 0.6519 NPC470138
Remote Similarity 0.6502 NPC317054
Remote Similarity 0.6495 NPC262898
Remote Similarity 0.6488 NPC11126
Remote Similarity 0.6481 NPC89987
Remote Similarity 0.6476 NPC321708
Remote Similarity 0.6468 NPC78020
Remote Similarity 0.6456 NPC314281
Remote Similarity 0.6456 NPC40530
Remote Similarity 0.6453 NPC477976
Remote Similarity 0.6449 NPC179701
Remote Similarity 0.6439 NPC111275
Remote Similarity 0.6432 NPC470141
Remote Similarity 0.6425 NPC476524
Remote Similarity 0.6418 NPC160105
Remote Similarity 0.6415 NPC210123
Remote Similarity 0.641 NPC60537
Remote Similarity 0.6408 NPC219336
Remote Similarity 0.6397 NPC74619
Remote Similarity 0.6396 NPC478158
Remote Similarity 0.6388 NPC281049
Remote Similarity 0.6377 NPC16659
Remote Similarity 0.6368 NPC315062
Remote Similarity 0.6359 NPC183662
Remote Similarity 0.6359 NPC217372
Remote Similarity 0.6359 NPC15573
Remote Similarity 0.6359 NPC100321
Remote Similarity 0.6356 NPC316411
Remote Similarity 0.6352 NPC156003
Remote Similarity 0.6351 NPC116555
Remote Similarity 0.6339 NPC235501
Remote Similarity 0.6337 NPC474561
Remote Similarity 0.6337 NPC49954
Remote Similarity 0.6332 NPC300238
Remote Similarity 0.6329 NPC265710
Remote Similarity 0.6329 NPC213468
Remote Similarity 0.6329 NPC55772
Remote Similarity 0.6318 NPC471614
Remote Similarity 0.6316 NPC475736
Remote Similarity 0.6313 NPC473640
Remote Similarity 0.6311 NPC75634
Remote Similarity 0.6311 NPC471194
Remote Similarity 0.6311 NPC153980
Remote Similarity 0.6311 NPC6865
Remote Similarity 0.6311 NPC471193
Remote Similarity 0.6306 NPC54420
Remote Similarity 0.6304 NPC473317
Remote Similarity 0.6301 NPC475506
Remote Similarity 0.6293 NPC314603
Remote Similarity 0.6288 NPC308906
Remote Similarity 0.6278 NPC476525
Remote Similarity 0.6273 NPC57398
Remote Similarity 0.6273 NPC155143
Remote Similarity 0.6273 NPC476874
Remote Similarity 0.6272 NPC267811
Remote Similarity 0.6271 NPC244897
Remote Similarity 0.6268 NPC71037
Remote Similarity 0.6268 NPC233936
Remote Similarity 0.6267 NPC72956
Remote Similarity 0.6262 NPC473763
Remote Similarity 0.6262 NPC117244
Remote Similarity 0.6256 NPC478157
Remote Similarity 0.6256 NPC49217
Remote Similarity 0.6256 NPC476341
Remote Similarity 0.625 NPC477591
Remote Similarity 0.625 NPC162860
Remote Similarity 0.6239 NPC192712
Remote Similarity 0.6229 NPC267853
Remote Similarity 0.6223 NPC125597
Remote Similarity 0.622 NPC469896
Remote Similarity 0.622 NPC91179
Remote Similarity 0.6211 NPC229348
Remote Similarity 0.6209 NPC165495
Remote Similarity 0.6202 NPC473380
Remote Similarity 0.6202 NPC240088
Remote Similarity 0.6188 NPC282231
Remote Similarity 0.6178 NPC107077
Remote Similarity 0.6178 NPC223791
Remote Similarity 0.617 NPC476491
Remote Similarity 0.6168 NPC472289
Remote Similarity 0.6162 NPC25465
Remote Similarity 0.6161 NPC143533
Remote Similarity 0.6158 NPC78375
Remote Similarity 0.6158 NPC469813
Remote Similarity 0.6158 NPC476446
Remote Similarity 0.6157 NPC471192
Remote Similarity 0.615 NPC476464
Remote Similarity 0.615 NPC315555
Remote Similarity 0.6147 NPC250178
Remote Similarity 0.6146 NPC63751
Remote Similarity 0.6139 NPC279918
Remote Similarity 0.6137 NPC327095
Remote Similarity 0.6137 NPC312942
Remote Similarity 0.6136 NPC477633
Remote Similarity 0.6131 NPC469765
Remote Similarity 0.6131 NPC25008
Remote Similarity 0.6131 NPC259644
Remote Similarity 0.6131 NPC469760
Remote Similarity 0.6131 NPC469763
Remote Similarity 0.6131 NPC469786
Remote Similarity 0.6131 NPC73952
Remote Similarity 0.6126 NPC471312
Remote Similarity 0.6124 NPC64436
Remote Similarity 0.6121 NPC474195
Remote Similarity 0.6114 NPC47596
Remote Similarity 0.6111 NPC476817
Remote Similarity 0.6111 NPC40455
Remote Similarity 0.6109 NPC45459
Remote Similarity 0.6109 NPC315491
Remote Similarity 0.6109 NPC470497
Remote Similarity 0.6108 NPC470203
Remote Similarity 0.6104 NPC473310
Remote Similarity 0.6104 NPC477714
Remote Similarity 0.6103 NPC15102
Remote Similarity 0.6103 NPC280290
Remote Similarity 0.6101 NPC202812
Remote Similarity 0.6101 NPC294693
Remote Similarity 0.61 NPC75540
Remote Similarity 0.61 NPC70922
Remote Similarity 0.61 NPC211572
Remote Similarity 0.61 NPC212376
Remote Similarity 0.61 NPC80597
Remote Similarity 0.61 NPC28945
Remote Similarity 0.6096 NPC471603
Remote Similarity 0.6095 NPC248462
Remote Similarity 0.6093 NPC175474
Remote Similarity 0.6092 NPC475859
Remote Similarity 0.6092 NPC475969
Remote Similarity 0.6092 NPC474877
Remote Similarity 0.6091 NPC470499
Remote Similarity 0.6091 NPC474389
Remote Similarity 0.6085 NPC474196
Remote Similarity 0.6085 NPC19170
Remote Similarity 0.6083 NPC477167
Remote Similarity 0.6083 NPC473342
Remote Similarity 0.6083 NPC304187
Remote Similarity 0.6083 NPC477166
Remote Similarity 0.6078 NPC194640
Remote Similarity 0.6077 NPC477634
Remote Similarity 0.6075 NPC474707
Remote Similarity 0.6073 NPC292361
Remote Similarity 0.6071 NPC314372
Remote Similarity 0.6066 NPC314919
Remote Similarity 0.6063 NPC474767
Remote Similarity 0.6062 NPC32002
Remote Similarity 0.6062 NPC315348
Remote Similarity 0.6061 NPC102664
Remote Similarity 0.6059 NPC68650
Remote Similarity 0.6059 NPC470204
Remote Similarity 0.6058 NPC313730

Drug Structure

External Identifiers

TTD   DIB014543; DIB011613
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   448281
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  427.11
ALogP  1.3833
MLogP  2.56
XLogP  3.471
HDA  7
HBD  3
Rotatable Bonds  16
TPSA  104.45
RO5 Violation  0