Drug Information

Drug ID:  NPD6634
Drug Name:  
Molecular Formula:  C26H33N5O3
Canonical SMILES:  COc1cc(CCc2[nH]nc(c2)N=C(c2ccc(cc2)N2C[C@H](C)N[C@@H](C2)C)O)cc(c1)OC
Standard InCHI:  InChI=1S/C26H33N5O3/c1-17-15-31(16-18(2)27-17)22-9-6-20(7-10-22)26(32)28-25-13-21(29-30-25)8-5-19-11-23(33-3)14-24(12-19)34-4/h6-7,9-14,17-18,27H,5,8,15-16H2,1-4H3,(H2,28,29,30,32)/t17-,18+
Standard InCHIKey:  VRQMAABPASPXMW-HDICACEKSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD6634

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 0.721 NPC180504
Intermediate Similarity 0.7202 NPC223427
Intermediate Similarity 0.7193 NPC280272
Intermediate Similarity 0.7143 NPC329793
Intermediate Similarity 0.7116 NPC472193
Intermediate Similarity 0.7072 NPC475910
Intermediate Similarity 0.7067 NPC478074
Intermediate Similarity 0.7064 NPC329747
Intermediate Similarity 0.7059 NPC472111
Intermediate Similarity 0.7018 NPC469594
Intermediate Similarity 0.7009 NPC471304
Remote Similarity 0.6996 NPC476465
Remote Similarity 0.6991 NPC471080
Remote Similarity 0.6991 NPC469592
Remote Similarity 0.6927 NPC243834
Remote Similarity 0.6927 NPC70956
Remote Similarity 0.6909 NPC249040
Remote Similarity 0.6889 NPC476116
Remote Similarity 0.6883 NPC132642
Remote Similarity 0.6881 NPC194967
Remote Similarity 0.6878 NPC474192
Remote Similarity 0.6878 NPC475720
Remote Similarity 0.6866 NPC307963
Remote Similarity 0.6864 NPC128823
Remote Similarity 0.6861 NPC475070
Remote Similarity 0.684 NPC176127
Remote Similarity 0.6833 NPC176538
Remote Similarity 0.6828 NPC208284
Remote Similarity 0.6805 NPC11408
Remote Similarity 0.6804 NPC251090
Remote Similarity 0.68 NPC193777
Remote Similarity 0.6798 NPC94157
Remote Similarity 0.6797 NPC96321
Remote Similarity 0.6792 NPC295228
Remote Similarity 0.678 NPC157931
Remote Similarity 0.6774 NPC92111
Remote Similarity 0.6771 NPC475112
Remote Similarity 0.6771 NPC475085
Remote Similarity 0.6771 NPC291535
Remote Similarity 0.6769 NPC266931
Remote Similarity 0.6767 NPC193267
Remote Similarity 0.6767 NPC213530
Remote Similarity 0.6749 NPC217554
Remote Similarity 0.674 NPC469589
Remote Similarity 0.6728 NPC76748
Remote Similarity 0.6711 NPC285558
Remote Similarity 0.6711 NPC137929
Remote Similarity 0.6711 NPC164374
Remote Similarity 0.671 NPC8022
Remote Similarity 0.671 NPC470799
Remote Similarity 0.6709 NPC473185
Remote Similarity 0.6709 NPC310118
Remote Similarity 0.6708 NPC475816
Remote Similarity 0.6697 NPC224928
Remote Similarity 0.6697 NPC469390
Remote Similarity 0.6682 NPC131017
Remote Similarity 0.6682 NPC296527
Remote Similarity 0.6682 NPC242928
Remote Similarity 0.6681 NPC474145
Remote Similarity 0.6681 NPC475841
Remote Similarity 0.6681 NPC476106
Remote Similarity 0.6667 NPC280964
Remote Similarity 0.6667 NPC174049
Remote Similarity 0.6667 NPC114335
Remote Similarity 0.6667 NPC162484
Remote Similarity 0.6667 NPC141915
Remote Similarity 0.6667 NPC72211
Remote Similarity 0.6667 NPC469554
Remote Similarity 0.6667 NPC284141
Remote Similarity 0.6667 NPC61350
Remote Similarity 0.6667 NPC469440
Remote Similarity 0.6652 NPC232727
Remote Similarity 0.6652 NPC473041
Remote Similarity 0.6652 NPC26679
Remote Similarity 0.6652 NPC48353
Remote Similarity 0.6651 NPC84478
Remote Similarity 0.6651 NPC62069
Remote Similarity 0.6651 NPC477888
Remote Similarity 0.6639 NPC473105
Remote Similarity 0.6638 NPC167860
Remote Similarity 0.6638 NPC123976
Remote Similarity 0.6638 NPC183407
Remote Similarity 0.6638 NPC469928
Remote Similarity 0.6625 NPC201508
Remote Similarity 0.6624 NPC21638
Remote Similarity 0.6624 NPC473179
Remote Similarity 0.6622 NPC199277
Remote Similarity 0.6622 NPC135887
Remote Similarity 0.662 NPC88363
Remote Similarity 0.6611 NPC476997
Remote Similarity 0.6611 NPC471762
Remote Similarity 0.661 NPC122463
Remote Similarity 0.6609 NPC305984
Remote Similarity 0.6598 NPC101543
Remote Similarity 0.6596 NPC472099
Remote Similarity 0.6594 NPC185782
Remote Similarity 0.6593 NPC245816
Remote Similarity 0.6593 NPC476138
Remote Similarity 0.6591 NPC99666
Remote Similarity 0.6589 NPC70092
Remote Similarity 0.6583 NPC476996
Remote Similarity 0.6583 NPC476998
Remote Similarity 0.6582 NPC130570
Remote Similarity 0.6581 NPC303658
Remote Similarity 0.6581 NPC473822
Remote Similarity 0.6577 NPC70259
Remote Similarity 0.6575 NPC284685
Remote Similarity 0.6573 NPC283152
Remote Similarity 0.657 NPC96584
Remote Similarity 0.657 NPC255800
Remote Similarity 0.6569 NPC110151
Remote Similarity 0.6567 NPC148183
Remote Similarity 0.6567 NPC152768
Remote Similarity 0.6565 NPC5145
Remote Similarity 0.6564 NPC118832
Remote Similarity 0.6564 NPC329708
Remote Similarity 0.6564 NPC165349
Remote Similarity 0.6564 NPC274291
Remote Similarity 0.6564 NPC264166
Remote Similarity 0.6564 NPC47059
Remote Similarity 0.6561 NPC279401
Remote Similarity 0.6561 NPC79293
Remote Similarity 0.6561 NPC476565
Remote Similarity 0.656 NPC66083
Remote Similarity 0.6557 NPC184225
Remote Similarity 0.6549 NPC191489
Remote Similarity 0.6545 NPC475411
Remote Similarity 0.6542 NPC314954
Remote Similarity 0.6542 NPC476994
Remote Similarity 0.6538 NPC476041
Remote Similarity 0.6538 NPC304926
Remote Similarity 0.6535 NPC261388
Remote Similarity 0.6533 NPC315957
Remote Similarity 0.6533 NPC121772
Remote Similarity 0.6532 NPC43787
Remote Similarity 0.6532 NPC205934
Remote Similarity 0.653 NPC246700
Remote Similarity 0.652 NPC475774
Remote Similarity 0.652 NPC476098
Remote Similarity 0.6518 NPC473540
Remote Similarity 0.6518 NPC478081
Remote Similarity 0.6516 NPC259350
Remote Similarity 0.6516 NPC223236
Remote Similarity 0.6514 NPC171171
Remote Similarity 0.6509 NPC316981
Remote Similarity 0.6504 NPC267423
Remote Similarity 0.65 NPC470126
Remote Similarity 0.65 NPC257851
Remote Similarity 0.65 NPC478078
Remote Similarity 0.6498 NPC477532
Remote Similarity 0.6496 NPC330009
Remote Similarity 0.6494 NPC11464
Remote Similarity 0.6494 NPC199667
Remote Similarity 0.649 NPC473183
Remote Similarity 0.6489 NPC18487
Remote Similarity 0.6488 NPC160666
Remote Similarity 0.6485 NPC35761
Remote Similarity 0.6479 NPC312872
Remote Similarity 0.6478 NPC470931
Remote Similarity 0.6478 NPC477066
Remote Similarity 0.6478 NPC81175
Remote Similarity 0.6475 NPC473184
Remote Similarity 0.6473 NPC77555
Remote Similarity 0.6473 NPC66777
Remote Similarity 0.6473 NPC253580
Remote Similarity 0.6473 NPC311906
Remote Similarity 0.6468 NPC67401
Remote Similarity 0.6468 NPC42591
Remote Similarity 0.6468 NPC94943
Remote Similarity 0.6468 NPC314002
Remote Similarity 0.6457 NPC478080
Remote Similarity 0.6452 NPC472108
Remote Similarity 0.6452 NPC139291
Remote Similarity 0.6452 NPC477067
Remote Similarity 0.6452 NPC478082
Remote Similarity 0.645 NPC209769
Remote Similarity 0.645 NPC473181
Remote Similarity 0.645 NPC201697
Remote Similarity 0.6449 NPC288943
Remote Similarity 0.6448 NPC100734
Remote Similarity 0.6448 NPC88923
Remote Similarity 0.6448 NPC315634
Remote Similarity 0.6441 NPC195268
Remote Similarity 0.6441 NPC133140
Remote Similarity 0.6441 NPC324149
Remote Similarity 0.6438 NPC473180
Remote Similarity 0.6438 NPC472098
Remote Similarity 0.6432 NPC471294
Remote Similarity 0.6432 NPC6215
Remote Similarity 0.6432 NPC259545
Remote Similarity 0.6432 NPC476044
Remote Similarity 0.6432 NPC187145
Remote Similarity 0.6429 NPC60621
Remote Similarity 0.6426 NPC170114
Remote Similarity 0.6425 NPC26850
Remote Similarity 0.6425 NPC106833
Remote Similarity 0.6425 NPC471593
Remote Similarity 0.6425 NPC469497
Remote Similarity 0.6422 NPC190007
Remote Similarity 0.6422 NPC204717

Drug Structure

External Identifiers

TTD   DNCL002653
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   51039095
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  463.26
ALogP  -0.6698
MLogP  3.44
XLogP  4.844
HDA  6
HBD  3
Rotatable Bonds  13
TPSA  95
RO5 Violation  0