Drug Information

Drug ID:  NPD3254
Drug Name:  Zd-4190
Molecular Formula:  C19H16BrFN6O2.ClH
Canonical SMILES:  COc1cc2c(ncnc2cc1OCCn1nncc1)Nc1ccc(cc1F)Br.Cl
Standard InCHI:  InChI=1S/C19H16BrFN6O2.ClH/c1-28-17-9-13-16(10-18(17)29-7-6-27-5-4-24-26-27)22-11-23-19(13)25-15-3-2-12(20)8-14(15)21;/h2-5,8-11H,6-7H2,1H3,(H,22,23,25);1H
Standard InCHIKey:  IOFHDGSCWJNVRZ-UHFFFAOYSA-N
Max Developmental Stage:  Phase 1
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD3254

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 0.8233 NPC56271
Intermediate Similarity 0.749 NPC472031
Intermediate Similarity 0.749 NPC472067
Intermediate Similarity 0.749 NPC472066
Intermediate Similarity 0.748 NPC30540
Intermediate Similarity 0.7413 NPC472068
Intermediate Similarity 0.7273 NPC115595
Intermediate Similarity 0.7176 NPC160666
Intermediate Similarity 0.7143 NPC123976
Intermediate Similarity 0.7143 NPC167860
Intermediate Similarity 0.7132 NPC295228
Intermediate Similarity 0.7126 NPC162530
Intermediate Similarity 0.712 NPC308906
Intermediate Similarity 0.7099 NPC316756
Intermediate Similarity 0.7095 NPC232727
Intermediate Similarity 0.7085 NPC471603
Intermediate Similarity 0.7075 NPC130570
Intermediate Similarity 0.7054 NPC176538
Intermediate Similarity 0.7052 NPC213530
Intermediate Similarity 0.7052 NPC193267
Intermediate Similarity 0.7034 NPC477806
Intermediate Similarity 0.7034 NPC477796
Intermediate Similarity 0.7034 NPC477795
Intermediate Similarity 0.7034 NPC477805
Intermediate Similarity 0.7016 NPC469554
Intermediate Similarity 0.7008 NPC285558
Remote Similarity 0.6984 NPC292958
Remote Similarity 0.6983 NPC315957
Remote Similarity 0.6948 NPC26679
Remote Similarity 0.6948 NPC316981
Remote Similarity 0.6923 NPC180504
Remote Similarity 0.692 NPC266931
Remote Similarity 0.6899 NPC314954
Remote Similarity 0.6885 NPC101543
Remote Similarity 0.6867 NPC5145
Remote Similarity 0.685 NPC250178
Remote Similarity 0.6844 NPC19872
Remote Similarity 0.6836 NPC470501
Remote Similarity 0.6829 NPC223427
Remote Similarity 0.6829 NPC245816
Remote Similarity 0.6829 NPC476138
Remote Similarity 0.6827 NPC185782
Remote Similarity 0.6805 NPC295452
Remote Similarity 0.6805 NPC171393
Remote Similarity 0.6797 NPC77101
Remote Similarity 0.6795 NPC187145
Remote Similarity 0.6787 NPC476465
Remote Similarity 0.6786 NPC476287
Remote Similarity 0.6776 NPC121772
Remote Similarity 0.6776 NPC234197
Remote Similarity 0.6773 NPC208284
Remote Similarity 0.6772 NPC473513
Remote Similarity 0.6763 NPC195268
Remote Similarity 0.6763 NPC133140
Remote Similarity 0.676 NPC174758
Remote Similarity 0.6745 NPC173080
Remote Similarity 0.6744 NPC470503
Remote Similarity 0.6742 NPC39092
Remote Similarity 0.6734 NPC476581
Remote Similarity 0.6734 NPC475070
Remote Similarity 0.6734 NPC16452
Remote Similarity 0.6734 NPC36229
Remote Similarity 0.6733 NPC113369
Remote Similarity 0.6733 NPC290689
Remote Similarity 0.6732 NPC310118
Remote Similarity 0.6732 NPC170114
Remote Similarity 0.6732 NPC60621
Remote Similarity 0.6732 NPC17305
Remote Similarity 0.6731 NPC110151
Remote Similarity 0.6721 NPC267928
Remote Similarity 0.672 NPC82548
Remote Similarity 0.6693 NPC470549
Remote Similarity 0.668 NPC296482
Remote Similarity 0.668 NPC53069
Remote Similarity 0.668 NPC194967
Remote Similarity 0.668 NPC202768
Remote Similarity 0.6667 NPC4071
Remote Similarity 0.6667 NPC470799
Remote Similarity 0.6667 NPC476578
Remote Similarity 0.6667 NPC476582
Remote Similarity 0.6667 NPC8022
Remote Similarity 0.6667 NPC470502
Remote Similarity 0.6654 NPC260434
Remote Similarity 0.6653 NPC199277
Remote Similarity 0.6653 NPC135887
Remote Similarity 0.6641 NPC280272
Remote Similarity 0.664 NPC242923
Remote Similarity 0.664 NPC477019
Remote Similarity 0.6629 NPC101350
Remote Similarity 0.6627 NPC174672
Remote Similarity 0.6627 NPC162484
Remote Similarity 0.6618 NPC303374
Remote Similarity 0.6615 NPC122436
Remote Similarity 0.6614 NPC313189
Remote Similarity 0.6613 NPC31930
Remote Similarity 0.6612 NPC76748
Remote Similarity 0.6606 NPC150447
Remote Similarity 0.6602 NPC274982
Remote Similarity 0.66 NPC470505
Remote Similarity 0.6598 NPC307963
Remote Similarity 0.6592 NPC235685
Remote Similarity 0.6592 NPC473183
Remote Similarity 0.6588 NPC469592
Remote Similarity 0.6588 NPC471080
Remote Similarity 0.6588 NPC477610
Remote Similarity 0.6584 NPC92111
Remote Similarity 0.6576 NPC12100
Remote Similarity 0.6574 NPC476124
Remote Similarity 0.6574 NPC476121
Remote Similarity 0.657 NPC63109
Remote Similarity 0.657 NPC296527
Remote Similarity 0.6565 NPC103687
Remote Similarity 0.6565 NPC60006
Remote Similarity 0.6565 NPC132631
Remote Similarity 0.6562 NPC235076
Remote Similarity 0.655 NPC100079
Remote Similarity 0.655 NPC23614
Remote Similarity 0.6549 NPC96405
Remote Similarity 0.6549 NPC112206
Remote Similarity 0.6549 NPC202605
Remote Similarity 0.6549 NPC171409
Remote Similarity 0.6545 NPC251090
Remote Similarity 0.6543 NPC471614
Remote Similarity 0.6535 NPC188420
Remote Similarity 0.6534 NPC470500
Remote Similarity 0.6533 NPC51854
Remote Similarity 0.6533 NPC26543
Remote Similarity 0.6532 NPC287437
Remote Similarity 0.6528 NPC475253
Remote Similarity 0.6527 NPC245348
Remote Similarity 0.6523 NPC271215
Remote Similarity 0.6523 NPC149471
Remote Similarity 0.6522 NPC287208
Remote Similarity 0.6519 NPC99891
Remote Similarity 0.6517 NPC473184
Remote Similarity 0.6507 NPC470504
Remote Similarity 0.6506 NPC329747
Remote Similarity 0.6496 NPC9729
Remote Similarity 0.6496 NPC469589
Remote Similarity 0.6494 NPC475774
Remote Similarity 0.6489 NPC211416
Remote Similarity 0.6488 NPC204385
Remote Similarity 0.6487 NPC74619
Remote Similarity 0.6486 NPC469594
Remote Similarity 0.6484 NPC251160
Remote Similarity 0.6482 NPC135549
Remote Similarity 0.6462 NPC46451
Remote Similarity 0.6462 NPC17565
Remote Similarity 0.6456 NPC312872
Remote Similarity 0.6455 NPC223223
Remote Similarity 0.6453 NPC471762
Remote Similarity 0.6448 NPC476041
Remote Similarity 0.6448 NPC304926
Remote Similarity 0.6443 NPC470164
Remote Similarity 0.6443 NPC323345
Remote Similarity 0.6441 NPC258773
Remote Similarity 0.6439 NPC214980
Remote Similarity 0.6437 NPC131017
Remote Similarity 0.6437 NPC326634
Remote Similarity 0.6436 NPC91868
Remote Similarity 0.6436 NPC63971
Remote Similarity 0.6431 NPC201697
Remote Similarity 0.6426 NPC65277
Remote Similarity 0.6426 NPC72211
Remote Similarity 0.6423 NPC473822
Remote Similarity 0.6416 NPC53534
Remote Similarity 0.6415 NPC473185
Remote Similarity 0.6415 NPC157931
Remote Similarity 0.6414 NPC470586
Remote Similarity 0.6411 NPC13880
Remote Similarity 0.6406 NPC11464
Remote Similarity 0.6405 NPC284678
Remote Similarity 0.6397 NPC217554
Remote Similarity 0.6396 NPC152620
Remote Similarity 0.6392 NPC18348
Remote Similarity 0.6392 NPC475910
Remote Similarity 0.6391 NPC66777
Remote Similarity 0.639 NPC118776
Remote Similarity 0.6388 NPC118121
Remote Similarity 0.6387 NPC284141
Remote Similarity 0.6381 NPC246518
Remote Similarity 0.6378 NPC472111
Remote Similarity 0.6377 NPC270515
Remote Similarity 0.6375 NPC329793
Remote Similarity 0.637 NPC272549
Remote Similarity 0.6367 NPC472289
Remote Similarity 0.636 NPC477861
Remote Similarity 0.636 NPC477609
Remote Similarity 0.636 NPC204446
Remote Similarity 0.636 NPC467439
Remote Similarity 0.6357 NPC94157
Remote Similarity 0.6357 NPC48353
Remote Similarity 0.6357 NPC141053
Remote Similarity 0.6357 NPC473182
Remote Similarity 0.6357 NPC128084
Remote Similarity 0.6356 NPC324149
Remote Similarity 0.6356 NPC99666
Remote Similarity 0.6353 NPC107160
Remote Similarity 0.6345 NPC70259
Remote Similarity 0.6343 NPC201508

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  458.05
ALogP  0.7786
MLogP  2.45
XLogP  3.104
HDA  6
HBD  1
Rotatable Bonds  10
TPSA  86.98
RO5 Violation  0