Drug Information

Drug ID:  NPD6773
Drug Name:  
Molecular Formula:  C27H29N5O3
Canonical SMILES:  NC(=N)Nc1ccc2c(c1)c1C[C@@]3(O)[C@H]4Cc5c6[C@]3(C(c1[nH]2)Oc6c(O)cc5)CCN4CC1CC1
Standard InCHI:  InChI=1S/C27H29N5O3/c28-25(29)30-15-4-5-18-16(10-15)17-11-27(34)20-9-14-3-6-19(33)23-21(14)26(27,24(35-23)22(17)31-18)7-8-32(20)12-13-1-2-13/h3-6,10,13,20,24,31,33-34H,1-2,7-9,11-12H2,(H4,28,29,30)/t20-,24?,26+,27-/m1/s1
Standard InCHIKey:  VLNHDKDBGWXJEE-XLJRIIKBSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD6773

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 0.7878 NPC473182
Intermediate Similarity 0.786 NPC476997
Intermediate Similarity 0.7854 NPC473183
Intermediate Similarity 0.7828 NPC476998
Intermediate Similarity 0.7828 NPC476996
Intermediate Similarity 0.7787 NPC476994
Intermediate Similarity 0.7773 NPC473184
Intermediate Similarity 0.7727 NPC280272
Intermediate Similarity 0.7702 NPC277351
Intermediate Similarity 0.7689 NPC217554
Intermediate Similarity 0.7668 NPC284141
Intermediate Similarity 0.7642 NPC252251
Intermediate Similarity 0.761 NPC11408
Intermediate Similarity 0.7581 NPC477531
Intermediate Similarity 0.757 NPC476995
Intermediate Similarity 0.754 NPC209174
Intermediate Similarity 0.753 NPC473185
Intermediate Similarity 0.751 NPC122463
Intermediate Similarity 0.75 NPC132642
Intermediate Similarity 0.745 NPC255800
Intermediate Similarity 0.745 NPC96584
Intermediate Similarity 0.744 NPC475253
Intermediate Similarity 0.7427 NPC48353
Intermediate Similarity 0.7418 NPC469594
Intermediate Similarity 0.7397 NPC478074
Intermediate Similarity 0.7391 NPC295228
Intermediate Similarity 0.7388 NPC473179
Intermediate Similarity 0.7386 NPC89549
Intermediate Similarity 0.7377 NPC314552
Intermediate Similarity 0.7371 NPC201508
Intermediate Similarity 0.7355 NPC473180
Intermediate Similarity 0.7349 NPC200888
Intermediate Similarity 0.7344 NPC199667
Intermediate Similarity 0.7328 NPC477532
Intermediate Similarity 0.7325 NPC266931
Intermediate Similarity 0.7325 NPC469592
Intermediate Similarity 0.7325 NPC471080
Intermediate Similarity 0.7303 NPC473181
Intermediate Similarity 0.7302 NPC476999
Intermediate Similarity 0.7292 NPC193777
Intermediate Similarity 0.7289 NPC237901
Intermediate Similarity 0.7289 NPC195788
Intermediate Similarity 0.7284 NPC94157
Intermediate Similarity 0.728 NPC202503
Intermediate Similarity 0.7269 NPC135887
Intermediate Similarity 0.7269 NPC199277
Intermediate Similarity 0.7252 NPC133609
Intermediate Similarity 0.7231 NPC201697
Intermediate Similarity 0.7224 NPC189079
Intermediate Similarity 0.7218 NPC284685
Intermediate Similarity 0.7191 NPC191489
Intermediate Similarity 0.719 NPC470931
Intermediate Similarity 0.7184 NPC260909
Intermediate Similarity 0.7183 NPC470126
Intermediate Similarity 0.7178 NPC476106
Intermediate Similarity 0.7177 NPC148409
Intermediate Similarity 0.717 NPC478080
Intermediate Similarity 0.7155 NPC267423
Intermediate Similarity 0.7154 NPC253580
Intermediate Similarity 0.7153 NPC471303
Intermediate Similarity 0.7149 NPC474595
Intermediate Similarity 0.7149 NPC477533
Intermediate Similarity 0.7143 NPC203168
Intermediate Similarity 0.7143 NPC472589
Intermediate Similarity 0.7143 NPC81175
Intermediate Similarity 0.7137 NPC473822
Intermediate Similarity 0.7131 NPC219664
Intermediate Similarity 0.7125 NPC291535
Intermediate Similarity 0.7125 NPC475112
Intermediate Similarity 0.7125 NPC475085
Intermediate Similarity 0.7114 NPC474594
Intermediate Similarity 0.7095 NPC223427
Intermediate Similarity 0.7095 NPC477135
Intermediate Similarity 0.7095 NPC162484
Intermediate Similarity 0.7092 NPC118121
Intermediate Similarity 0.709 NPC209769
Intermediate Similarity 0.7085 NPC315634
Intermediate Similarity 0.7085 NPC100734
Intermediate Similarity 0.7085 NPC88923
Intermediate Similarity 0.7077 NPC475844
Intermediate Similarity 0.7073 NPC202605
Intermediate Similarity 0.7073 NPC112206
Intermediate Similarity 0.7073 NPC316981
Intermediate Similarity 0.7073 NPC251160
Intermediate Similarity 0.7071 NPC128823
Intermediate Similarity 0.707 NPC475720
Intermediate Similarity 0.707 NPC474192
Intermediate Similarity 0.7068 NPC204446
Intermediate Similarity 0.7068 NPC472588
Intermediate Similarity 0.705 NPC473540
Intermediate Similarity 0.7049 NPC475910
Intermediate Similarity 0.7042 NPC329793
Intermediate Similarity 0.7037 NPC472111
Intermediate Similarity 0.7037 NPC304183
Intermediate Similarity 0.7033 NPC208284
Intermediate Similarity 0.7033 NPC478010
Intermediate Similarity 0.7033 NPC478009
Intermediate Similarity 0.7026 NPC129897
Intermediate Similarity 0.7019 NPC472067
Intermediate Similarity 0.7019 NPC472066
Intermediate Similarity 0.7019 NPC472031
Intermediate Similarity 0.7012 NPC174049
Intermediate Similarity 0.7011 NPC477066
Intermediate Similarity 0.7008 NPC471891
Intermediate Similarity 0.7004 NPC469554
Intermediate Similarity 0.7 NPC32200
Remote Similarity 0.6996 NPC164374
Remote Similarity 0.6996 NPC315467
Remote Similarity 0.6996 NPC470930
Remote Similarity 0.6996 NPC137929
Remote Similarity 0.6992 NPC473188
Remote Similarity 0.6987 NPC70956
Remote Similarity 0.6987 NPC243834
Remote Similarity 0.6985 NPC478081
Remote Similarity 0.6985 NPC132385
Remote Similarity 0.6971 NPC25897
Remote Similarity 0.6971 NPC329747
Remote Similarity 0.6958 NPC72211
Remote Similarity 0.6951 NPC469589
Remote Similarity 0.6943 NPC17437
Remote Similarity 0.6943 NPC472068
Remote Similarity 0.6935 NPC131486
Remote Similarity 0.6923 NPC471304
Remote Similarity 0.692 NPC477067
Remote Similarity 0.692 NPC478082
Remote Similarity 0.6917 NPC153042
Remote Similarity 0.6914 NPC6215
Remote Similarity 0.6908 NPC475816
Remote Similarity 0.6907 NPC128751
Remote Similarity 0.6907 NPC246700
Remote Similarity 0.6905 NPC46451
Remote Similarity 0.6901 NPC11017
Remote Similarity 0.6901 NPC249040
Remote Similarity 0.6898 NPC261388
Remote Similarity 0.6897 NPC6786
Remote Similarity 0.6883 NPC476116
Remote Similarity 0.6878 NPC106833
Remote Similarity 0.6878 NPC469497
Remote Similarity 0.6875 NPC205403
Remote Similarity 0.6875 NPC70259
Remote Similarity 0.6873 NPC101543
Remote Similarity 0.6872 NPC476044
Remote Similarity 0.687 NPC470785
Remote Similarity 0.6866 NPC67401
Remote Similarity 0.6865 NPC23614
Remote Similarity 0.6865 NPC100079
Remote Similarity 0.6865 NPC173080
Remote Similarity 0.6865 NPC96321
Remote Similarity 0.686 NPC469792
Remote Similarity 0.686 NPC315499
Remote Similarity 0.6858 NPC272549
Remote Similarity 0.6855 NPC290689
Remote Similarity 0.6848 NPC249342
Remote Similarity 0.6848 NPC110151
Remote Similarity 0.6846 NPC473105
Remote Similarity 0.6844 NPC66815
Remote Similarity 0.684 NPC271215
Remote Similarity 0.684 NPC149471
Remote Similarity 0.6835 NPC320088
Remote Similarity 0.6834 NPC474688
Remote Similarity 0.6834 NPC476451
Remote Similarity 0.6833 NPC43787
Remote Similarity 0.6833 NPC205934
Remote Similarity 0.6833 NPC131017
Remote Similarity 0.6832 NPC184680
Remote Similarity 0.683 NPC15406
Remote Similarity 0.6822 NPC274640
Remote Similarity 0.6822 NPC33902
Remote Similarity 0.6822 NPC276674
Remote Similarity 0.682 NPC39370
Remote Similarity 0.6816 NPC469440
Remote Similarity 0.6813 NPC235076
Remote Similarity 0.6812 NPC227824
Remote Similarity 0.6808 NPC473186
Remote Similarity 0.6806 NPC470784
Remote Similarity 0.6805 NPC231342
Remote Similarity 0.6805 NPC208522
Remote Similarity 0.68 NPC96405
Remote Similarity 0.68 NPC171409
Remote Similarity 0.6792 NPC79293
Remote Similarity 0.6792 NPC78284
Remote Similarity 0.6792 NPC279401
Remote Similarity 0.6789 NPC118832
Remote Similarity 0.6789 NPC36229
Remote Similarity 0.6789 NPC476581
Remote Similarity 0.6789 NPC165349
Remote Similarity 0.6789 NPC274291
Remote Similarity 0.6789 NPC264166
Remote Similarity 0.6789 NPC47059
Remote Similarity 0.6789 NPC16452
Remote Similarity 0.6789 NPC329708
Remote Similarity 0.6787 NPC5145
Remote Similarity 0.6787 NPC188420
Remote Similarity 0.6786 NPC470799
Remote Similarity 0.6786 NPC478012
Remote Similarity 0.6786 NPC288349
Remote Similarity 0.6786 NPC469928
Remote Similarity 0.6786 NPC8022
Remote Similarity 0.6786 NPC478011
Remote Similarity 0.6786 NPC183407

Drug Structure

External Identifiers

TTD   DPR000053
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   44246743
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  471.23
ALogP  -1.8394
MLogP  3.55
XLogP  2.337
HDA  6
HBD  6
Rotatable Bonds  7
TPSA  130.62
RO5 Violation  1