Drug Information

Drug ID:  NPD4052
Drug Name:  
Molecular Formula:  C20H24N6O3
Canonical SMILES:  COc1cc(OC)cc(c1)c1cc2cnc(=N)[nH]c2nc1N=C(NC(C)(C)C)O
Standard InCHI:  InChI=1S/C20H24N6O3/c1-20(2,3)26-19(27)25-17-15(8-12-10-22-18(21)24-16(12)23-17)11-6-13(28-4)9-14(7-11)29-5/h6-10H,1-5H3,(H4,21,22,23,24,25,26,27)
Standard InCHIKey:  NHJSWORVNIOXIT-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD4052

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 0.7327 NPC224928
Intermediate Similarity 0.731 NPC61350
Intermediate Similarity 0.725 NPC469390
Intermediate Similarity 0.7192 NPC473053
Intermediate Similarity 0.7157 NPC176127
Intermediate Similarity 0.7143 NPC476465
Intermediate Similarity 0.7143 NPC177404
Intermediate Similarity 0.7115 NPC469440
Intermediate Similarity 0.7107 NPC470474
Intermediate Similarity 0.7094 NPC307963
Intermediate Similarity 0.701 NPC289786
Intermediate Similarity 0.7 NPC137929
Intermediate Similarity 0.7 NPC164374
Remote Similarity 0.6961 NPC133140
Remote Similarity 0.6961 NPC280964
Remote Similarity 0.6961 NPC141915
Remote Similarity 0.6961 NPC114335
Remote Similarity 0.6961 NPC195268
Remote Similarity 0.695 NPC62069
Remote Similarity 0.695 NPC84478
Remote Similarity 0.6946 NPC76748
Remote Similarity 0.6931 NPC66083
Remote Similarity 0.6927 NPC473822
Remote Similarity 0.6919 NPC47059
Remote Similarity 0.6919 NPC329708
Remote Similarity 0.6919 NPC165349
Remote Similarity 0.6919 NPC118832
Remote Similarity 0.6919 NPC285558
Remote Similarity 0.6919 NPC264166
Remote Similarity 0.6919 NPC274291
Remote Similarity 0.6912 NPC92111
Remote Similarity 0.6897 NPC296527
Remote Similarity 0.689 NPC329793
Remote Similarity 0.6887 NPC472111
Remote Similarity 0.6878 NPC122463
Remote Similarity 0.6872 NPC223427
Remote Similarity 0.6869 NPC283152
Remote Similarity 0.6864 NPC174049
Remote Similarity 0.686 NPC251090
Remote Similarity 0.6853 NPC312872
Remote Similarity 0.6847 NPC130570
Remote Similarity 0.6825 NPC26872
Remote Similarity 0.6825 NPC66815
Remote Similarity 0.6818 NPC288943
Remote Similarity 0.681 NPC176538
Remote Similarity 0.6806 NPC26850
Remote Similarity 0.6798 NPC208898
Remote Similarity 0.6774 NPC26679
Remote Similarity 0.6763 NPC279401
Remote Similarity 0.6763 NPC79293
Remote Similarity 0.6762 NPC476578
Remote Similarity 0.6762 NPC4071
Remote Similarity 0.6762 NPC476582
Remote Similarity 0.6756 NPC157931
Remote Similarity 0.6749 NPC42591
Remote Similarity 0.6744 NPC475910
Remote Similarity 0.6743 NPC478074
Remote Similarity 0.6741 NPC35761
Remote Similarity 0.674 NPC201508
Remote Similarity 0.673 NPC329747
Remote Similarity 0.673 NPC315957
Remote Similarity 0.6728 NPC208284
Remote Similarity 0.6716 NPC222592
Remote Similarity 0.6716 NPC168486
Remote Similarity 0.6713 NPC185782
Remote Similarity 0.6698 NPC31930
Remote Similarity 0.6684 NPC108469
Remote Similarity 0.6682 NPC8022
Remote Similarity 0.6682 NPC471304
Remote Similarity 0.6682 NPC470799
Remote Similarity 0.6681 NPC96584
Remote Similarity 0.6681 NPC255800
Remote Similarity 0.6667 NPC266931
Remote Similarity 0.6667 NPC136924
Remote Similarity 0.6667 NPC118511
Remote Similarity 0.6652 NPC237978
Remote Similarity 0.6651 NPC477019
Remote Similarity 0.6638 NPC11408
Remote Similarity 0.6636 NPC475774
Remote Similarity 0.6635 NPC127085
Remote Similarity 0.6633 NPC471178
Remote Similarity 0.6623 NPC469792
Remote Similarity 0.6622 NPC469594
Remote Similarity 0.6621 NPC471603
Remote Similarity 0.662 NPC232727
Remote Similarity 0.6607 NPC310118
Remote Similarity 0.6605 NPC476581
Remote Similarity 0.6605 NPC36229
Remote Similarity 0.6605 NPC16452
Remote Similarity 0.6604 NPC287437
Remote Similarity 0.6601 NPC474798
Remote Similarity 0.6597 NPC51854
Remote Similarity 0.6594 NPC160666
Remote Similarity 0.6592 NPC308906
Remote Similarity 0.6591 NPC469592
Remote Similarity 0.6591 NPC471080
Remote Similarity 0.6591 NPC162530
Remote Similarity 0.659 NPC82548
Remote Similarity 0.6588 NPC243834
Remote Similarity 0.6588 NPC70956
Remote Similarity 0.6583 NPC85482
Remote Similarity 0.6582 NPC473057
Remote Similarity 0.6581 NPC217554
Remote Similarity 0.6579 NPC471762
Remote Similarity 0.6579 NPC476997
Remote Similarity 0.6579 NPC476994
Remote Similarity 0.6578 NPC46970
Remote Similarity 0.6575 NPC242923
Remote Similarity 0.6565 NPC469554
Remote Similarity 0.6562 NPC469439
Remote Similarity 0.6558 NPC476138
Remote Similarity 0.6558 NPC245816
Remote Similarity 0.6558 NPC162484
Remote Similarity 0.6557 NPC72211
Remote Similarity 0.6555 NPC9729
Remote Similarity 0.6555 NPC259350
Remote Similarity 0.6555 NPC223236
Remote Similarity 0.6553 NPC204385
Remote Similarity 0.655 NPC476998
Remote Similarity 0.655 NPC259545
Remote Similarity 0.655 NPC476996
Remote Similarity 0.6545 NPC112206
Remote Similarity 0.6545 NPC202605
Remote Similarity 0.6545 NPC316981
Remote Similarity 0.6544 NPC193238
Remote Similarity 0.6544 NPC313189
Remote Similarity 0.654 NPC242209
Remote Similarity 0.6535 NPC257851
Remote Similarity 0.653 NPC11464
Remote Similarity 0.653 NPC167860
Remote Similarity 0.653 NPC123976
Remote Similarity 0.653 NPC219664
Remote Similarity 0.653 NPC290689
Remote Similarity 0.6528 NPC210256
Remote Similarity 0.6526 NPC128823
Remote Similarity 0.6524 NPC476565
Remote Similarity 0.652 NPC206201
Remote Similarity 0.652 NPC144114
Remote Similarity 0.6518 NPC213530
Remote Similarity 0.6518 NPC193267
Remote Similarity 0.6512 NPC475085
Remote Similarity 0.6512 NPC291535
Remote Similarity 0.6512 NPC475112
Remote Similarity 0.6505 NPC314002
Remote Similarity 0.6504 NPC280272
Remote Similarity 0.6502 NPC232340
Remote Similarity 0.6502 NPC72980
Remote Similarity 0.65 NPC56271
Remote Similarity 0.6498 NPC284141
Remote Similarity 0.6498 NPC304183
Remote Similarity 0.6498 NPC323345
Remote Similarity 0.6498 NPC470164
Remote Similarity 0.6498 NPC261388
Remote Similarity 0.6496 NPC30540
Remote Similarity 0.6495 NPC249040
Remote Similarity 0.6495 NPC234197
Remote Similarity 0.6494 NPC475720
Remote Similarity 0.6494 NPC474192
Remote Similarity 0.6494 NPC101543
Remote Similarity 0.6493 NPC131017
Remote Similarity 0.649 NPC242928
Remote Similarity 0.649 NPC230805
Remote Similarity 0.6476 NPC99666
Remote Similarity 0.6473 NPC171171
Remote Similarity 0.6473 NPC96321
Remote Similarity 0.6471 NPC94157
Remote Similarity 0.6471 NPC203168
Remote Similarity 0.6468 NPC474595
Remote Similarity 0.6468 NPC193777
Remote Similarity 0.6465 NPC247251
Remote Similarity 0.6463 NPC110151
Remote Similarity 0.6463 NPC187145
Remote Similarity 0.6462 NPC70259
Remote Similarity 0.6462 NPC13880
Remote Similarity 0.6458 NPC472066
Remote Similarity 0.6458 NPC472031
Remote Similarity 0.6458 NPC472067
Remote Similarity 0.6456 NPC204717
Remote Similarity 0.6452 NPC470930
Remote Similarity 0.645 NPC223077
Remote Similarity 0.645 NPC193853
Remote Similarity 0.645 NPC56887
Remote Similarity 0.6447 NPC473449
Remote Similarity 0.6447 NPC47298
Remote Similarity 0.6447 NPC21638
Remote Similarity 0.6447 NPC315214
Remote Similarity 0.6447 NPC59779
Remote Similarity 0.6447 NPC7393
Remote Similarity 0.6447 NPC471177
Remote Similarity 0.6447 NPC124542
Remote Similarity 0.6444 NPC148409
Remote Similarity 0.6441 NPC474594
Remote Similarity 0.6435 NPC135887
Remote Similarity 0.6435 NPC66777
Remote Similarity 0.6435 NPC199277
Remote Similarity 0.6422 NPC476106
Remote Similarity 0.6422 NPC475841
Remote Similarity 0.6422 NPC474145
Remote Similarity 0.6419 NPC19872
Remote Similarity 0.6418 NPC476686

Drug Structure

External Identifiers

TTD   DCL000127; DNC001101
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   5328127
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  396.19
ALogP  0.2169
MLogP  2.67
XLogP  3.325
HDA  7
HBD  4
Rotatable Bonds  12
TPSA  124.21
RO5 Violation  0