Drug Information

Drug ID:  NPD7176
Drug Name:  
Molecular Formula:  C29H27N7O4S
Canonical SMILES:  Cc1cc(ccc1Oc1ccn2c(c1)ncn2)Nc1ncnc2c1cc(cc2)c1ccc(o1)CNCCS(=O)(=O)C
Standard InCHI:  InChI=1S/C29H27N7O4S/c1-19-13-21(4-7-26(19)39-22-9-11-36-28(15-22)32-18-34-36)35-29-24-14-20(3-6-25(24)31-17-33-29)27-8-5-23(40-27)16-30-10-12-41(2,37)38/h3-9,11,13-15,17-18,30H,10,12,16H2,1-2H3,(H,31,33,35)
Standard InCHIKey:  QVMNYGOVNWWFKF-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD7176

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 0.7059 NPC180504
Intermediate Similarity 0.7042 NPC74619
Intermediate Similarity 0.704 NPC142385
Remote Similarity 0.6972 NPC53534
Remote Similarity 0.6952 NPC322482
Remote Similarity 0.6944 NPC152620
Remote Similarity 0.6889 NPC130570
Remote Similarity 0.6888 NPC63109
Remote Similarity 0.6882 NPC72905
Remote Similarity 0.6835 NPC101350
Remote Similarity 0.6831 NPC137353
Remote Similarity 0.6821 NPC295452
Remote Similarity 0.6821 NPC171393
Remote Similarity 0.6799 NPC235685
Remote Similarity 0.679 NPC216612
Remote Similarity 0.6777 NPC470018
Remote Similarity 0.6775 NPC49547
Remote Similarity 0.6738 NPC15801
Remote Similarity 0.6736 NPC478083
Remote Similarity 0.6715 NPC196718
Remote Similarity 0.6714 NPC208522
Remote Similarity 0.6713 NPC258048
Remote Similarity 0.6691 NPC280799
Remote Similarity 0.6678 NPC51854
Remote Similarity 0.6667 NPC39370
Remote Similarity 0.6655 NPC102593
Remote Similarity 0.6655 NPC132385
Remote Similarity 0.6655 NPC473186
Remote Similarity 0.6655 NPC56271
Remote Similarity 0.6643 NPC270515
Remote Similarity 0.6643 NPC9729
Remote Similarity 0.663 NPC74575
Remote Similarity 0.6589 NPC77101
Remote Similarity 0.6589 NPC478012
Remote Similarity 0.6585 NPC478081
Remote Similarity 0.657 NPC478078
Remote Similarity 0.657 NPC157931
Remote Similarity 0.6568 NPC62995
Remote Similarity 0.6566 NPC478013
Remote Similarity 0.6551 NPC17437
Remote Similarity 0.6549 NPC477066
Remote Similarity 0.6547 NPC315822
Remote Similarity 0.6547 NPC314954
Remote Similarity 0.6543 NPC208284
Remote Similarity 0.6538 NPC78609
Remote Similarity 0.6534 NPC132631
Remote Similarity 0.6534 NPC103687
Remote Similarity 0.6533 NPC472099
Remote Similarity 0.6531 NPC50511
Remote Similarity 0.6531 NPC237740
Remote Similarity 0.6528 NPC63971
Remote Similarity 0.6528 NPC91868
Remote Similarity 0.6526 NPC39092
Remote Similarity 0.6526 NPC478082
Remote Similarity 0.6526 NPC477067
Remote Similarity 0.6525 NPC470017
Remote Similarity 0.6522 NPC122436
Remote Similarity 0.6519 NPC150447
Remote Similarity 0.6516 NPC475666
Remote Similarity 0.6511 NPC187145
Remote Similarity 0.6509 NPC198503
Remote Similarity 0.6507 NPC36405
Remote Similarity 0.6502 NPC472061
Remote Similarity 0.65 NPC260434
Remote Similarity 0.6496 NPC48317
Remote Similarity 0.6493 NPC161801
Remote Similarity 0.6487 NPC471762
Remote Similarity 0.6481 NPC81939
Remote Similarity 0.6479 NPC30540
Remote Similarity 0.6478 NPC478011
Remote Similarity 0.6477 NPC469554
Remote Similarity 0.6465 NPC314056
Remote Similarity 0.6459 NPC314222
Remote Similarity 0.6459 NPC196449
Remote Similarity 0.6458 NPC178858
Remote Similarity 0.6457 NPC314176
Remote Similarity 0.6448 NPC26543
Remote Similarity 0.6447 NPC170114
Remote Similarity 0.6444 NPC470020
Remote Similarity 0.6444 NPC6786
Remote Similarity 0.6431 NPC24802
Remote Similarity 0.6431 NPC476465
Remote Similarity 0.6426 NPC210434
Remote Similarity 0.6418 NPC101543
Remote Similarity 0.6418 NPC45190
Remote Similarity 0.6418 NPC207686
Remote Similarity 0.6418 NPC300156
Remote Similarity 0.6413 NPC276657
Remote Similarity 0.6411 NPC473540
Remote Similarity 0.641 NPC470549
Remote Similarity 0.6406 NPC24019
Remote Similarity 0.64 NPC46561
Remote Similarity 0.6396 NPC141053
Remote Similarity 0.6396 NPC329631
Remote Similarity 0.6396 NPC22481
Remote Similarity 0.6387 NPC152768
Remote Similarity 0.6387 NPC148183
Remote Similarity 0.6386 NPC470022
Remote Similarity 0.6383 NPC477112
Remote Similarity 0.6383 NPC160666
Remote Similarity 0.6381 NPC327592
Remote Similarity 0.6376 NPC148889
Remote Similarity 0.637 NPC66777
Remote Similarity 0.6367 NPC478010
Remote Similarity 0.6364 NPC169402
Remote Similarity 0.6361 NPC478080
Remote Similarity 0.6361 NPC303374
Remote Similarity 0.6357 NPC317373
Remote Similarity 0.6351 NPC473187
Remote Similarity 0.6351 NPC108342
Remote Similarity 0.6348 NPC278525
Remote Similarity 0.6337 NPC318299
Remote Similarity 0.6337 NPC310211
Remote Similarity 0.6337 NPC308137
Remote Similarity 0.6336 NPC165964
Remote Similarity 0.6335 NPC257851
Remote Similarity 0.6333 NPC4687
Remote Similarity 0.6333 NPC249583
Remote Similarity 0.6332 NPC316756
Remote Similarity 0.633 NPC89549
Remote Similarity 0.6329 NPC182907
Remote Similarity 0.6329 NPC189903
Remote Similarity 0.6327 NPC244543
Remote Similarity 0.6325 NPC474688
Remote Similarity 0.6324 NPC123976
Remote Similarity 0.6324 NPC167860
Remote Similarity 0.6324 NPC471304
Remote Similarity 0.632 NPC285558
Remote Similarity 0.6314 NPC317752
Remote Similarity 0.6312 NPC194740
Remote Similarity 0.6308 NPC144452
Remote Similarity 0.6308 NPC16352
Remote Similarity 0.6304 NPC305984
Remote Similarity 0.6296 NPC478006
Remote Similarity 0.6295 NPC150239
Remote Similarity 0.6295 NPC225279
Remote Similarity 0.6295 NPC323969
Remote Similarity 0.6291 NPC116238
Remote Similarity 0.629 NPC116622
Remote Similarity 0.6285 NPC41501
Remote Similarity 0.6282 NPC96321
Remote Similarity 0.6277 NPC118940
Remote Similarity 0.6277 NPC472098
Remote Similarity 0.6272 NPC60621
Remote Similarity 0.6268 NPC475253
Remote Similarity 0.6264 NPC194967
Remote Similarity 0.6264 NPC309845
Remote Similarity 0.6259 NPC253675
Remote Similarity 0.6259 NPC90875
Remote Similarity 0.6259 NPC213530
Remote Similarity 0.6259 NPC208084
Remote Similarity 0.6259 NPC193267
Remote Similarity 0.6258 NPC478009
Remote Similarity 0.6255 NPC39500
Remote Similarity 0.6255 NPC236668
Remote Similarity 0.6254 NPC274640
Remote Similarity 0.6254 NPC311906
Remote Similarity 0.625 NPC166722
Remote Similarity 0.6246 NPC233334
Remote Similarity 0.6245 NPC267811
Remote Similarity 0.6241 NPC87413
Remote Similarity 0.6241 NPC187501
Remote Similarity 0.6237 NPC477549
Remote Similarity 0.6237 NPC477533
Remote Similarity 0.6237 NPC174760
Remote Similarity 0.6236 NPC472064
Remote Similarity 0.6234 NPC45048
Remote Similarity 0.6234 NPC472789
Remote Similarity 0.6232 NPC146976
Remote Similarity 0.6228 NPC229893
Remote Similarity 0.6227 NPC201697
Remote Similarity 0.6225 NPC315467
Remote Similarity 0.6223 NPC264285
Remote Similarity 0.6223 NPC247803
Remote Similarity 0.6218 NPC264176
Remote Similarity 0.6218 NPC94157
Remote Similarity 0.6216 NPC314882
Remote Similarity 0.6216 NPC329982
Remote Similarity 0.6215 NPC184680
Remote Similarity 0.6211 NPC267853
Remote Similarity 0.6209 NPC471303
Remote Similarity 0.6207 NPC475844
Remote Similarity 0.6207 NPC210296
Remote Similarity 0.6206 NPC471615
Remote Similarity 0.6201 NPC279589
Remote Similarity 0.6199 NPC124313
Remote Similarity 0.6199 NPC315499
Remote Similarity 0.6197 NPC252251
Remote Similarity 0.6194 NPC470785
Remote Similarity 0.6194 NPC41679
Remote Similarity 0.619 NPC116555
Remote Similarity 0.6189 NPC244897
Remote Similarity 0.6189 NPC165743
Remote Similarity 0.6187 NPC469727
Remote Similarity 0.6186 NPC477633
Remote Similarity 0.6186 NPC207283
Remote Similarity 0.6186 NPC84164
Remote Similarity 0.6185 NPC328318
Remote Similarity 0.6185 NPC328596
Remote Similarity 0.6182 NPC9894

Drug Structure

External Identifiers

TTD   DNCL002411
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   42598643
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  569.18
ALogP  -0.7819
MLogP  3.33
XLogP  4.522
HDA  9
HBD  2
Rotatable Bonds  12
TPSA  144.92
RO5 Violation  0