Drug Information

Drug ID:  NPD5421
Drug Name:  
Molecular Formula:  C23H19ClN4O
Canonical SMILES:  Cc1ccn(n1)c1ccc(c(c1)Cl)C(=O)N1Cc2cccn2Cc2c1cccc2
Standard InCHI:  InChI=1S/C23H19ClN4O/c1-16-10-12-28(25-16)18-8-9-20(21(24)13-18)23(29)27-15-19-6-4-11-26(19)14-17-5-2-3-7-22(17)27/h2-13H,14-15H2,1H3
Standard InCHIKey:  JXKQHDZUZGKDGO-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD5421

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 0.7347 NPC469529
Intermediate Similarity 0.7313 NPC99939
Intermediate Similarity 0.7313 NPC308931
Intermediate Similarity 0.722 NPC476460
Intermediate Similarity 0.717 NPC317701
Intermediate Similarity 0.7135 NPC477887
Intermediate Similarity 0.7105 NPC472260
Intermediate Similarity 0.7005 NPC114637
Intermediate Similarity 0.7005 NPC56233
Remote Similarity 0.699 NPC478182
Remote Similarity 0.6927 NPC477003
Remote Similarity 0.6905 NPC304203
Remote Similarity 0.6887 NPC134657
Remote Similarity 0.6847 NPC284775
Remote Similarity 0.6837 NPC293487
Remote Similarity 0.6822 NPC268744
Remote Similarity 0.6822 NPC475914
Remote Similarity 0.6822 NPC201266
Remote Similarity 0.6822 NPC220797
Remote Similarity 0.6822 NPC474318
Remote Similarity 0.6822 NPC153123
Remote Similarity 0.6812 NPC133003
Remote Similarity 0.6796 NPC470205
Remote Similarity 0.6791 NPC269203
Remote Similarity 0.6791 NPC13456
Remote Similarity 0.6791 NPC166209
Remote Similarity 0.6791 NPC77241
Remote Similarity 0.6751 NPC477591
Remote Similarity 0.675 NPC478183
Remote Similarity 0.6745 NPC326422
Remote Similarity 0.6735 NPC476464
Remote Similarity 0.6734 NPC478184
Remote Similarity 0.6699 NPC314919
Remote Similarity 0.6683 NPC157583
Remote Similarity 0.6683 NPC64436
Remote Similarity 0.6683 NPC478185
Remote Similarity 0.6682 NPC324091
Remote Similarity 0.6667 NPC17059
Remote Similarity 0.665 NPC11126
Remote Similarity 0.665 NPC248462
Remote Similarity 0.662 NPC314058
Remote Similarity 0.662 NPC316018
Remote Similarity 0.6619 NPC141612
Remote Similarity 0.6619 NPC135601
Remote Similarity 0.6619 NPC17273
Remote Similarity 0.6618 NPC16659
Remote Similarity 0.6618 NPC161861
Remote Similarity 0.6605 NPC128244
Remote Similarity 0.6603 NPC228835
Remote Similarity 0.6602 NPC234987
Remote Similarity 0.6602 NPC237188
Remote Similarity 0.6601 NPC32534
Remote Similarity 0.6601 NPC91895
Remote Similarity 0.66 NPC242116
Remote Similarity 0.66 NPC194881
Remote Similarity 0.6587 NPC191415
Remote Similarity 0.6585 NPC471579
Remote Similarity 0.6585 NPC469938
Remote Similarity 0.6581 NPC315062
Remote Similarity 0.6574 NPC227582
Remote Similarity 0.657 NPC265710
Remote Similarity 0.6568 NPC316411
Remote Similarity 0.6561 NPC65408
Remote Similarity 0.6544 NPC474916
Remote Similarity 0.6544 NPC131887
Remote Similarity 0.6542 NPC316359
Remote Similarity 0.6542 NPC471386
Remote Similarity 0.6542 NPC315617
Remote Similarity 0.654 NPC94752
Remote Similarity 0.6533 NPC153980
Remote Similarity 0.6533 NPC6865
Remote Similarity 0.6531 NPC40070
Remote Similarity 0.6524 NPC21429
Remote Similarity 0.6522 NPC473380
Remote Similarity 0.6522 NPC240088
Remote Similarity 0.652 NPC471943
Remote Similarity 0.6514 NPC74413
Remote Similarity 0.6514 NPC477004
Remote Similarity 0.6511 NPC267853
Remote Similarity 0.6507 NPC113626
Remote Similarity 0.6498 NPC167710
Remote Similarity 0.649 NPC12649
Remote Similarity 0.6489 NPC72956
Remote Similarity 0.6484 NPC252338
Remote Similarity 0.6483 NPC244897
Remote Similarity 0.648 NPC102664
Remote Similarity 0.6479 NPC321708
Remote Similarity 0.6479 NPC255909
Remote Similarity 0.6476 NPC102755
Remote Similarity 0.6476 NPC270834
Remote Similarity 0.6465 NPC216550
Remote Similarity 0.6459 NPC314281
Remote Similarity 0.6459 NPC24864
Remote Similarity 0.6459 NPC73994
Remote Similarity 0.6459 NPC40530
Remote Similarity 0.6459 NPC91179
Remote Similarity 0.6458 NPC238499
Remote Similarity 0.6457 NPC54420
Remote Similarity 0.6453 NPC233380
Remote Similarity 0.6453 NPC192712
Remote Similarity 0.6447 NPC53947
Remote Similarity 0.6447 NPC470732
Remote Similarity 0.6429 NPC100726
Remote Similarity 0.6429 NPC470677
Remote Similarity 0.6425 NPC260900
Remote Similarity 0.6425 NPC57398
Remote Similarity 0.6419 NPC117244
Remote Similarity 0.6419 NPC267811
Remote Similarity 0.6419 NPC473763
Remote Similarity 0.6418 NPC135141
Remote Similarity 0.6418 NPC92796
Remote Similarity 0.6406 NPC315348
Remote Similarity 0.6406 NPC32002
Remote Similarity 0.6404 NPC317105
Remote Similarity 0.6404 NPC265100
Remote Similarity 0.6402 NPC213629
Remote Similarity 0.6402 NPC473666
Remote Similarity 0.6402 NPC103119
Remote Similarity 0.64 NPC478158
Remote Similarity 0.64 NPC162860
Remote Similarity 0.6395 NPC40455
Remote Similarity 0.6395 NPC476817
Remote Similarity 0.6393 NPC67288
Remote Similarity 0.639 NPC70949
Remote Similarity 0.6388 NPC470702
Remote Similarity 0.6388 NPC473218
Remote Similarity 0.6388 NPC471193
Remote Similarity 0.6388 NPC471194
Remote Similarity 0.6387 NPC314102
Remote Similarity 0.6387 NPC251722
Remote Similarity 0.6382 NPC281094
Remote Similarity 0.6378 NPC478186
Remote Similarity 0.6378 NPC288838
Remote Similarity 0.6377 NPC252572
Remote Similarity 0.6376 NPC471192
Remote Similarity 0.6375 NPC104712
Remote Similarity 0.6373 NPC42372
Remote Similarity 0.6368 NPC76982
Remote Similarity 0.6368 NPC467063
Remote Similarity 0.6364 NPC81535
Remote Similarity 0.6364 NPC83774
Remote Similarity 0.636 NPC470703
Remote Similarity 0.6359 NPC116961
Remote Similarity 0.6356 NPC116555
Remote Similarity 0.6351 NPC476073
Remote Similarity 0.6346 NPC293216
Remote Similarity 0.6337 NPC80681
Remote Similarity 0.6332 NPC478157
Remote Similarity 0.633 NPC294693
Remote Similarity 0.6321 NPC83381
Remote Similarity 0.6318 NPC171317
Remote Similarity 0.6316 NPC151635
Remote Similarity 0.6303 NPC61011
Remote Similarity 0.6302 NPC150259
Remote Similarity 0.6301 NPC79356
Remote Similarity 0.6301 NPC102592
Remote Similarity 0.63 NPC200743
Remote Similarity 0.6295 NPC473376
Remote Similarity 0.6281 NPC473878
Remote Similarity 0.6267 NPC471191
Remote Similarity 0.6263 NPC470111
Remote Similarity 0.6261 NPC121327
Remote Similarity 0.625 NPC477714
Remote Similarity 0.625 NPC217021
Remote Similarity 0.625 NPC470679
Remote Similarity 0.6245 NPC75634
Remote Similarity 0.6244 NPC34837
Remote Similarity 0.6244 NPC21174
Remote Similarity 0.6244 NPC470440
Remote Similarity 0.6244 NPC159125
Remote Similarity 0.6244 NPC474389
Remote Similarity 0.6244 NPC271797
Remote Similarity 0.6238 NPC280852
Remote Similarity 0.6234 NPC470731
Remote Similarity 0.6234 NPC36405
Remote Similarity 0.6233 NPC476527
Remote Similarity 0.6233 NPC471944
Remote Similarity 0.623 NPC472843
Remote Similarity 0.6222 NPC88115
Remote Similarity 0.6219 NPC200214
Remote Similarity 0.6216 NPC237414
Remote Similarity 0.6215 NPC46895
Remote Similarity 0.6213 NPC312942
Remote Similarity 0.6213 NPC327095
Remote Similarity 0.6213 NPC253987
Remote Similarity 0.6207 NPC216643
Remote Similarity 0.6207 NPC477715
Remote Similarity 0.6205 NPC106757
Remote Similarity 0.6205 NPC143977
Remote Similarity 0.6201 NPC82370
Remote Similarity 0.62 NPC313889
Remote Similarity 0.6195 NPC238457
Remote Similarity 0.6193 NPC210123
Remote Similarity 0.6186 NPC15102
Remote Similarity 0.6182 NPC202812
Remote Similarity 0.6176 NPC476491
Remote Similarity 0.6173 NPC277157
Remote Similarity 0.6169 NPC70406
Remote Similarity 0.6168 NPC117027
Remote Similarity 0.6164 NPC272458

Drug Structure

External Identifiers

TTD   DIB005531
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   5311500
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  402.12
ALogP  0.5986
MLogP  3.33
XLogP  5.238
HDA  5
HBD  0
Rotatable Bonds  5
TPSA  42.54
RO5 Violation  1