Drug Information

Drug ID:  NPD3996
Drug Name:  
Molecular Formula:  C20H23N7O7
Canonical SMILES:  O=CN1[C@@H](CNc2ccc(cc2)C(=O)NC(C(=O)O)CCC(=O)[O-])CNc2c1c([O-])nc(=N)[nH]2
Standard InCHI:  InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/p-2/t12-,13?/m0/s1
Standard InCHIKey:  VVIAGPKUTFNRDU-UEWDXFNNSA-L
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD3996

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 0.9937 NPC147298
High Similarity 0.9937 NPC131450
High Similarity 0.9937 NPC182057
High Similarity 0.975 NPC14849
High Similarity 0.9748 NPC328611
High Similarity 0.9503 NPC248862
Intermediate Similarity 0.7806 NPC147983
Intermediate Similarity 0.7806 NPC177996
Intermediate Similarity 0.7765 NPC84317
Intermediate Similarity 0.7674 NPC154478
Intermediate Similarity 0.7605 NPC478039
Intermediate Similarity 0.7468 NPC322433
Intermediate Similarity 0.7345 NPC138293
Intermediate Similarity 0.7345 NPC113056
Intermediate Similarity 0.7222 NPC471155
Intermediate Similarity 0.7186 NPC270241
Intermediate Similarity 0.7172 NPC225400
Intermediate Similarity 0.7136 NPC472538
Intermediate Similarity 0.7136 NPC470786
Intermediate Similarity 0.7128 NPC106118
Intermediate Similarity 0.7056 NPC189116
Remote Similarity 0.6974 NPC472540
Remote Similarity 0.6974 NPC472539
Remote Similarity 0.6974 NPC470787
Remote Similarity 0.6939 NPC472541
Remote Similarity 0.6939 NPC471199
Remote Similarity 0.6939 NPC472542
Remote Similarity 0.6932 NPC314223
Remote Similarity 0.6931 NPC285192
Remote Similarity 0.6923 NPC287358
Remote Similarity 0.6901 NPC2823
Remote Similarity 0.6895 NPC471742
Remote Similarity 0.6879 NPC314186
Remote Similarity 0.6827 NPC471197
Remote Similarity 0.6816 NPC295548
Remote Similarity 0.6802 NPC43477
Remote Similarity 0.6798 NPC117032
Remote Similarity 0.6794 NPC471198
Remote Similarity 0.6794 NPC248601
Remote Similarity 0.6774 NPC292265
Remote Similarity 0.6763 NPC472241
Remote Similarity 0.6758 NPC68650
Remote Similarity 0.6744 NPC242933
Remote Similarity 0.6743 NPC472242
Remote Similarity 0.6739 NPC471130
Remote Similarity 0.6721 NPC88970
Remote Similarity 0.6718 NPC471196
Remote Similarity 0.6718 NPC471195
Remote Similarity 0.6707 NPC472245
Remote Similarity 0.6705 NPC471164
Remote Similarity 0.6685 NPC473329
Remote Similarity 0.6684 NPC276430
Remote Similarity 0.6684 NPC307396
Remote Similarity 0.6667 NPC27904
Remote Similarity 0.6648 NPC104345
Remote Similarity 0.6647 NPC472243
Remote Similarity 0.6647 NPC162417
Remote Similarity 0.6647 NPC150863
Remote Similarity 0.6647 NPC316104
Remote Similarity 0.6615 NPC473815
Remote Similarity 0.6613 NPC182131
Remote Similarity 0.661 NPC324445
Remote Similarity 0.6607 NPC194562
Remote Similarity 0.6607 NPC314431
Remote Similarity 0.6597 NPC475094
Remote Similarity 0.659 NPC83214
Remote Similarity 0.658 NPC470317
Remote Similarity 0.6578 NPC66490
Remote Similarity 0.6575 NPC295021
Remote Similarity 0.6566 NPC470343
Remote Similarity 0.6566 NPC472244
Remote Similarity 0.6562 NPC475685
Remote Similarity 0.6557 NPC24617
Remote Similarity 0.6555 NPC471193
Remote Similarity 0.6555 NPC471194
Remote Similarity 0.6532 NPC132636
Remote Similarity 0.6532 NPC122553
Remote Similarity 0.6522 NPC114806
Remote Similarity 0.6512 NPC300299
Remote Similarity 0.6509 NPC244425
Remote Similarity 0.6509 NPC15384
Remote Similarity 0.6509 NPC280807
Remote Similarity 0.6508 NPC355
Remote Similarity 0.6507 NPC72956
Remote Similarity 0.6505 NPC471191
Remote Similarity 0.6492 NPC475607
Remote Similarity 0.6476 NPC153980
Remote Similarity 0.6476 NPC6865
Remote Similarity 0.6471 NPC314098
Remote Similarity 0.6471 NPC471944
Remote Similarity 0.6465 NPC313293
Remote Similarity 0.6462 NPC471192
Remote Similarity 0.6461 NPC311658
Remote Similarity 0.6458 NPC474081
Remote Similarity 0.6457 NPC207554
Remote Similarity 0.644 NPC470548
Remote Similarity 0.644 NPC475594
Remote Similarity 0.6433 NPC207428
Remote Similarity 0.6425 NPC475761
Remote Similarity 0.6425 NPC474041
Remote Similarity 0.6421 NPC318183
Remote Similarity 0.6414 NPC316405
Remote Similarity 0.6404 NPC314114
Remote Similarity 0.64 NPC319645
Remote Similarity 0.6392 NPC91179
Remote Similarity 0.6387 NPC285622
Remote Similarity 0.6387 NPC177261
Remote Similarity 0.6378 NPC1390
Remote Similarity 0.6378 NPC123241
Remote Similarity 0.6378 NPC62104
Remote Similarity 0.6377 NPC473376
Remote Similarity 0.6368 NPC472118
Remote Similarity 0.6358 NPC253476
Remote Similarity 0.6354 NPC237649
Remote Similarity 0.6354 NPC300596
Remote Similarity 0.6349 NPC279527
Remote Similarity 0.6349 NPC214960
Remote Similarity 0.6348 NPC478040
Remote Similarity 0.6345 NPC235194
Remote Similarity 0.6344 NPC36495
Remote Similarity 0.6344 NPC276085
Remote Similarity 0.6341 NPC220698
Remote Similarity 0.6335 NPC57051
Remote Similarity 0.6324 NPC94167
Remote Similarity 0.6324 NPC172937
Remote Similarity 0.6322 NPC314835
Remote Similarity 0.6313 NPC136002
Remote Similarity 0.6304 NPC469903
Remote Similarity 0.6303 NPC226143
Remote Similarity 0.6298 NPC254798
Remote Similarity 0.6294 NPC228835
Remote Similarity 0.6294 NPC97584
Remote Similarity 0.6291 NPC471741
Remote Similarity 0.629 NPC222029
Remote Similarity 0.6284 NPC473341
Remote Similarity 0.6277 NPC35510
Remote Similarity 0.6277 NPC293458
Remote Similarity 0.6277 NPC253667
Remote Similarity 0.6269 NPC92803
Remote Similarity 0.6265 NPC27833
Remote Similarity 0.6263 NPC133003
Remote Similarity 0.6257 NPC469901
Remote Similarity 0.6257 NPC469902
Remote Similarity 0.625 NPC18890
Remote Similarity 0.6243 NPC5719
Remote Similarity 0.6243 NPC22883
Remote Similarity 0.6243 NPC217804
Remote Similarity 0.6243 NPC210377
Remote Similarity 0.6237 NPC63370
Remote Similarity 0.6237 NPC324850
Remote Similarity 0.6237 NPC36836
Remote Similarity 0.6236 NPC470301
Remote Similarity 0.623 NPC473000
Remote Similarity 0.623 NPC470971
Remote Similarity 0.623 NPC300443
Remote Similarity 0.6225 NPC472293
Remote Similarity 0.6223 NPC472102
Remote Similarity 0.6223 NPC309531
Remote Similarity 0.6223 NPC474058
Remote Similarity 0.622 NPC239357
Remote Similarity 0.6219 NPC473298
Remote Similarity 0.6215 NPC54744
Remote Similarity 0.6215 NPC315224
Remote Similarity 0.6215 NPC469560
Remote Similarity 0.6214 NPC472297
Remote Similarity 0.6214 NPC472296
Remote Similarity 0.6213 NPC192533
Remote Similarity 0.6211 NPC15068
Remote Similarity 0.6209 NPC13470
Remote Similarity 0.6205 NPC186669
Remote Similarity 0.6203 NPC61013
Remote Similarity 0.62 NPC17059
Remote Similarity 0.6199 NPC72473
Remote Similarity 0.6199 NPC58827
Remote Similarity 0.6199 NPC307437
Remote Similarity 0.6196 NPC66936
Remote Similarity 0.6195 NPC316282
Remote Similarity 0.6178 NPC63040
Remote Similarity 0.6176 NPC19692
Remote Similarity 0.6176 NPC205946
Remote Similarity 0.6176 NPC220151
Remote Similarity 0.6176 NPC474926
Remote Similarity 0.6173 NPC11126
Remote Similarity 0.6173 NPC218594
Remote Similarity 0.6173 NPC99043
Remote Similarity 0.617 NPC193410
Remote Similarity 0.6168 NPC179605
Remote Similarity 0.6168 NPC279385
Remote Similarity 0.6163 NPC111428
Remote Similarity 0.6162 NPC473002
Remote Similarity 0.6162 NPC285381
Remote Similarity 0.6158 NPC472292
Remote Similarity 0.6154 NPC471743
Remote Similarity 0.6154 NPC254698
Remote Similarity 0.6149 NPC476685
Remote Similarity 0.6149 NPC476689
Remote Similarity 0.6149 NPC476687
Remote Similarity 0.6146 NPC469904
Remote Similarity 0.6146 NPC167724
Remote Similarity 0.6146 NPC223595

Drug Structure

External Identifiers

TTD   DNCL003765
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   18641362
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  471.15
ALogP  -5.1077
MLogP  2.12
XLogP  -0.521
HDA  14
HBD  6
Rotatable Bonds  14
TPSA  222.2
RO5 Violation  3