Drug Information

Drug ID:  NPD2772
Drug Name:  
Molecular Formula:  C18H15ClN2O4
Canonical SMILES:  COC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)cc(cc2)Cl)C
Standard InCHI:  InChI=1S/C18H15ClN2O4/c1-11(18(22)23-2)24-13-4-6-14(7-5-13)25-17-10-20-15-8-3-12(19)9-16(15)21-17/h3-11H,1-2H3
Standard InCHIKey:  NPUWJNOFOGQLSR-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD2772

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
High Similarity 0.9793 NPC197141
Intermediate Similarity 0.7413 NPC118776
Intermediate Similarity 0.7389 NPC20249
Intermediate Similarity 0.7308 NPC226202
Intermediate Similarity 0.7241 NPC219963
Intermediate Similarity 0.7222 NPC1527
Intermediate Similarity 0.7198 NPC110741
Intermediate Similarity 0.7157 NPC161887
Intermediate Similarity 0.7157 NPC266551
Intermediate Similarity 0.715 NPC470586
Intermediate Similarity 0.711 NPC308392
Intermediate Similarity 0.7104 NPC476287
Intermediate Similarity 0.71 NPC476518
Intermediate Similarity 0.7097 NPC471736
Intermediate Similarity 0.7065 NPC14651
Intermediate Similarity 0.7065 NPC121658
Intermediate Similarity 0.7042 NPC267928
Remote Similarity 0.6955 NPC287208
Remote Similarity 0.6946 NPC111624
Remote Similarity 0.6897 NPC258773
Remote Similarity 0.6884 NPC285635
Remote Similarity 0.6866 NPC19872
Remote Similarity 0.6816 NPC472435
Remote Similarity 0.6773 NPC476138
Remote Similarity 0.6773 NPC245816
Remote Similarity 0.6763 NPC472434
Remote Similarity 0.6736 NPC471614
Remote Similarity 0.6734 NPC472436
Remote Similarity 0.6697 NPC168911
Remote Similarity 0.6681 NPC314270
Remote Similarity 0.6667 NPC84853
Remote Similarity 0.6667 NPC74382
Remote Similarity 0.6667 NPC206251
Remote Similarity 0.6667 NPC187558
Remote Similarity 0.6612 NPC124300
Remote Similarity 0.6608 NPC26679
Remote Similarity 0.6605 NPC134079
Remote Similarity 0.6597 NPC141053
Remote Similarity 0.6594 NPC288349
Remote Similarity 0.6584 NPC291609
Remote Similarity 0.6558 NPC224327
Remote Similarity 0.6552 NPC25899
Remote Similarity 0.6549 NPC185782
Remote Similarity 0.6545 NPC239954
Remote Similarity 0.6544 NPC195268
Remote Similarity 0.6544 NPC133140
Remote Similarity 0.6531 NPC310618
Remote Similarity 0.652 NPC79911
Remote Similarity 0.6514 NPC198673
Remote Similarity 0.6504 NPC82548
Remote Similarity 0.6485 NPC469554
Remote Similarity 0.6476 NPC174758
Remote Similarity 0.6476 NPC174672
Remote Similarity 0.6473 NPC475774
Remote Similarity 0.6471 NPC120798
Remote Similarity 0.6468 NPC65277
Remote Similarity 0.6468 NPC469961
Remote Similarity 0.6449 NPC316224
Remote Similarity 0.6449 NPC156059
Remote Similarity 0.6444 NPC300114
Remote Similarity 0.6444 NPC260434
Remote Similarity 0.6441 NPC4071
Remote Similarity 0.6441 NPC476582
Remote Similarity 0.6441 NPC476578
Remote Similarity 0.6439 NPC177404
Remote Similarity 0.6439 NPC48192
Remote Similarity 0.6434 NPC99891
Remote Similarity 0.6429 NPC314954
Remote Similarity 0.6426 NPC216612
Remote Similarity 0.6413 NPC315957
Remote Similarity 0.6413 NPC176538
Remote Similarity 0.6408 NPC118511
Remote Similarity 0.6396 NPC212213
Remote Similarity 0.6388 NPC316403
Remote Similarity 0.6387 NPC186351
Remote Similarity 0.6384 NPC232727
Remote Similarity 0.6383 NPC60621
Remote Similarity 0.6382 NPC220523
Remote Similarity 0.6379 NPC8022
Remote Similarity 0.6379 NPC470799
Remote Similarity 0.6376 NPC290689
Remote Similarity 0.6376 NPC123976
Remote Similarity 0.6376 NPC167860
Remote Similarity 0.6373 NPC26850
Remote Similarity 0.6372 NPC47059
Remote Similarity 0.6372 NPC329708
Remote Similarity 0.6372 NPC264166
Remote Similarity 0.6372 NPC36229
Remote Similarity 0.6372 NPC274291
Remote Similarity 0.6372 NPC476581
Remote Similarity 0.6372 NPC16452
Remote Similarity 0.6372 NPC118832
Remote Similarity 0.6372 NPC165349
Remote Similarity 0.6371 NPC161801
Remote Similarity 0.6364 NPC258048
Remote Similarity 0.636 NPC56271
Remote Similarity 0.6351 NPC95898
Remote Similarity 0.6349 NPC101543
Remote Similarity 0.634 NPC328029
Remote Similarity 0.6339 NPC234197
Remote Similarity 0.6339 NPC477019
Remote Similarity 0.6322 NPC323198
Remote Similarity 0.6316 NPC313189
Remote Similarity 0.6316 NPC316756
Remote Similarity 0.6309 NPC274982
Remote Similarity 0.6307 NPC476999
Remote Similarity 0.6304 NPC152620
Remote Similarity 0.6301 NPC148889
Remote Similarity 0.63 NPC470500
Remote Similarity 0.6298 NPC17565
Remote Similarity 0.6298 NPC313804
Remote Similarity 0.6298 NPC315804
Remote Similarity 0.6298 NPC292958
Remote Similarity 0.6296 NPC320394
Remote Similarity 0.6296 NPC284559
Remote Similarity 0.6296 NPC284678
Remote Similarity 0.6295 NPC313421
Remote Similarity 0.6274 NPC312872
Remote Similarity 0.6271 NPC128115
Remote Similarity 0.6262 NPC149402
Remote Similarity 0.6255 NPC26543
Remote Similarity 0.6255 NPC323752
Remote Similarity 0.625 NPC53069
Remote Similarity 0.625 NPC296482
Remote Similarity 0.625 NPC202768
Remote Similarity 0.6245 NPC135549
Remote Similarity 0.6245 NPC193238
Remote Similarity 0.6245 NPC472061
Remote Similarity 0.6239 NPC31930
Remote Similarity 0.6234 NPC123839
Remote Similarity 0.6234 NPC470020
Remote Similarity 0.623 NPC182222
Remote Similarity 0.6229 NPC193267
Remote Similarity 0.6229 NPC213530
Remote Similarity 0.6227 NPC471593
Remote Similarity 0.6225 NPC36168
Remote Similarity 0.6223 NPC236668
Remote Similarity 0.6216 NPC475190
Remote Similarity 0.6197 NPC146976
Remote Similarity 0.6197 NPC153452
Remote Similarity 0.6189 NPC180504
Remote Similarity 0.6183 NPC110151
Remote Similarity 0.618 NPC171409
Remote Similarity 0.618 NPC118940
Remote Similarity 0.618 NPC202605
Remote Similarity 0.618 NPC112206
Remote Similarity 0.618 NPC472098
Remote Similarity 0.618 NPC96405
Remote Similarity 0.6179 NPC253810
Remote Similarity 0.6179 NPC177056
Remote Similarity 0.6164 NPC5145
Remote Similarity 0.6164 NPC314573
Remote Similarity 0.6157 NPC472259
Remote Similarity 0.6157 NPC314930
Remote Similarity 0.6157 NPC214827
Remote Similarity 0.6157 NPC285558
Remote Similarity 0.6154 NPC30540
Remote Similarity 0.6154 NPC162530
Remote Similarity 0.615 NPC287437
Remote Similarity 0.615 NPC476167
Remote Similarity 0.6147 NPC266249
Remote Similarity 0.6147 NPC55038
Remote Similarity 0.6146 NPC26872
Remote Similarity 0.6141 NPC470018
Remote Similarity 0.6136 NPC232872
Remote Similarity 0.6132 NPC473764
Remote Similarity 0.6132 NPC314940
Remote Similarity 0.6129 NPC206201
Remote Similarity 0.6126 NPC165964
Remote Similarity 0.6125 NPC122436
Remote Similarity 0.6119 NPC42591
Remote Similarity 0.6118 NPC473822
Remote Similarity 0.6116 NPC74575
Remote Similarity 0.6116 NPC135950
Remote Similarity 0.6116 NPC244536
Remote Similarity 0.6116 NPC192712
Remote Similarity 0.6113 NPC476995
Remote Similarity 0.6111 NPC472168
Remote Similarity 0.6111 NPC12649
Remote Similarity 0.6109 NPC90019
Remote Similarity 0.6109 NPC310118
Remote Similarity 0.6107 NPC267853
Remote Similarity 0.6106 NPC192315
Remote Similarity 0.6099 NPC324149
Remote Similarity 0.6095 NPC263439
Remote Similarity 0.6094 NPC326930
Remote Similarity 0.6094 NPC85879
Remote Similarity 0.6094 NPC475301
Remote Similarity 0.6094 NPC188420
Remote Similarity 0.6094 NPC53255
Remote Similarity 0.6091 NPC204385
Remote Similarity 0.6089 NPC109922
Remote Similarity 0.6087 NPC169586
Remote Similarity 0.6085 NPC74562
Remote Similarity 0.6085 NPC250448
Remote Similarity 0.6085 NPC151781
Remote Similarity 0.6085 NPC316181
Remote Similarity 0.6083 NPC222592
Remote Similarity 0.6083 NPC168486
Remote Similarity 0.6082 NPC244897

Drug Structure

External Identifiers

TTD   DIB001705
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   157156
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  358.07
ALogP  0.3415
MLogP  2.67
XLogP  4.075
HDA  4
HBD  0
Rotatable Bonds  9
TPSA  70.54
RO5 Violation  0