Drug Information

Drug ID:  NPD6803
Drug Name:  
Molecular Formula:  C27H31Cl2N3O2
Canonical SMILES:  OC(=NCCCCCN1CCC(CC1)c1c[nH]c2c1cc(O)cc2)/C=C/c1ccc(c(c1)Cl)Cl
Standard InCHI:  InChI=1S/C27H31Cl2N3O2/c28-24-7-4-19(16-25(24)29)5-9-27(34)30-12-2-1-3-13-32-14-10-20(11-15-32)23-18-31-26-8-6-21(33)17-22(23)26/h4-9,16-18,20,31,33H,1-3,10-15H2,(H,30,34)/b9-5+
Standard InCHIKey:  QBRLVMQBZIFWTB-WEVVVXLNSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD6803

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
High Similarity 0.8705 NPC99666
High Similarity 0.8542 NPC171171
Intermediate Similarity 0.849 NPC314002
Intermediate Similarity 0.8482 NPC220765
Intermediate Similarity 0.8438 NPC204717
Intermediate Similarity 0.8434 NPC77555
Intermediate Similarity 0.8416 NPC475070
Intermediate Similarity 0.8272 NPC184964
Intermediate Similarity 0.8213 NPC5145
Intermediate Similarity 0.8159 NPC156704
Intermediate Similarity 0.8066 NPC304926
Intermediate Similarity 0.8066 NPC476041
Intermediate Similarity 0.805 NPC324149
Intermediate Similarity 0.803 NPC46580
Intermediate Similarity 0.801 NPC307963
Intermediate Similarity 0.799 NPC32771
Intermediate Similarity 0.7951 NPC315491
Intermediate Similarity 0.7951 NPC45459
Intermediate Similarity 0.7951 NPC249040
Intermediate Similarity 0.7925 NPC477610
Intermediate Similarity 0.7925 NPC266931
Intermediate Similarity 0.791 NPC92111
Intermediate Similarity 0.7905 NPC476116
Intermediate Similarity 0.7864 NPC213308
Intermediate Similarity 0.7861 NPC76748
Intermediate Similarity 0.7843 NPC251090
Intermediate Similarity 0.7811 NPC296527
Intermediate Similarity 0.7794 NPC326634
Intermediate Similarity 0.7778 NPC477609
Intermediate Similarity 0.7767 NPC192315
Intermediate Similarity 0.7766 NPC88363
Intermediate Similarity 0.7763 NPC130570
Intermediate Similarity 0.7738 NPC6215
Intermediate Similarity 0.7729 NPC476167
Intermediate Similarity 0.7714 NPC470500
Intermediate Similarity 0.7703 NPC211813
Intermediate Similarity 0.7692 NPC176538
Intermediate Similarity 0.7689 NPC477111
Intermediate Similarity 0.7678 NPC477113
Intermediate Similarity 0.767 NPC242209
Intermediate Similarity 0.767 NPC222018
Intermediate Similarity 0.7664 NPC208284
Intermediate Similarity 0.7642 NPC88008
Intermediate Similarity 0.7635 NPC246700
Intermediate Similarity 0.7635 NPC128751
Intermediate Similarity 0.7626 NPC96890
Intermediate Similarity 0.7626 NPC276657
Intermediate Similarity 0.7604 NPC131718
Intermediate Similarity 0.7598 NPC106833
Intermediate Similarity 0.7598 NPC469497
Intermediate Similarity 0.759 NPC63751
Intermediate Similarity 0.7583 NPC223427
Intermediate Similarity 0.7577 NPC295228
Intermediate Similarity 0.7573 NPC106937
Intermediate Similarity 0.7546 NPC316981
Intermediate Similarity 0.7545 NPC477608
Intermediate Similarity 0.7545 NPC477607
Intermediate Similarity 0.7523 NPC477110
Intermediate Similarity 0.7523 NPC171787
Intermediate Similarity 0.7523 NPC469928
Intermediate Similarity 0.7522 NPC207686
Intermediate Similarity 0.75 NPC193267
Intermediate Similarity 0.75 NPC476098
Intermediate Similarity 0.75 NPC213530
Intermediate Similarity 0.7477 NPC280272
Intermediate Similarity 0.7475 NPC474409
Intermediate Similarity 0.7465 NPC285558
Intermediate Similarity 0.7465 NPC219087
Intermediate Similarity 0.7464 NPC153042
Intermediate Similarity 0.7455 NPC60006
Intermediate Similarity 0.7454 NPC11464
Intermediate Similarity 0.7452 NPC276517
Intermediate Similarity 0.7449 NPC49954
Intermediate Similarity 0.7449 NPC474561
Intermediate Similarity 0.7441 NPC329793
Intermediate Similarity 0.7436 NPC102423
Intermediate Similarity 0.7435 NPC41679
Intermediate Similarity 0.7427 NPC95783
Intermediate Similarity 0.7424 NPC477549
Intermediate Similarity 0.7413 NPC72980
Intermediate Similarity 0.7411 NPC245348
Intermediate Similarity 0.7401 NPC476451
Intermediate Similarity 0.7395 NPC270918
Intermediate Similarity 0.7376 NPC264285
Intermediate Similarity 0.7371 NPC81175
Intermediate Similarity 0.7363 NPC59269
Intermediate Similarity 0.7361 NPC476465
Intermediate Similarity 0.736 NPC160105
Intermediate Similarity 0.7357 NPC326363
Intermediate Similarity 0.7354 NPC473317
Intermediate Similarity 0.7352 NPC478074
Intermediate Similarity 0.7349 NPC476121
Intermediate Similarity 0.7349 NPC476124
Intermediate Similarity 0.7333 NPC279918
Intermediate Similarity 0.7321 NPC329541
Intermediate Similarity 0.7317 NPC94943
Intermediate Similarity 0.7316 NPC184225
Intermediate Similarity 0.7313 NPC253580
Intermediate Similarity 0.731 NPC471178
Intermediate Similarity 0.7304 NPC48938
Intermediate Similarity 0.7304 NPC176127
Intermediate Similarity 0.7302 NPC118832
Intermediate Similarity 0.7302 NPC165349
Intermediate Similarity 0.7302 NPC47059
Intermediate Similarity 0.7302 NPC329708
Intermediate Similarity 0.7302 NPC264166
Intermediate Similarity 0.7302 NPC274291
Intermediate Similarity 0.7301 NPC24370
Intermediate Similarity 0.7301 NPC214980
Intermediate Similarity 0.7301 NPC319232
Intermediate Similarity 0.73 NPC313791
Intermediate Similarity 0.7296 NPC282231
Intermediate Similarity 0.7294 NPC471304
Intermediate Similarity 0.729 NPC470678
Intermediate Similarity 0.7286 NPC314940
Intermediate Similarity 0.7286 NPC473764
Intermediate Similarity 0.7282 NPC230869
Intermediate Similarity 0.7277 NPC310118
Intermediate Similarity 0.7269 NPC470126
Intermediate Similarity 0.7269 NPC475841
Intermediate Similarity 0.7269 NPC474145
Intermediate Similarity 0.7268 NPC190007
Intermediate Similarity 0.7265 NPC74360
Intermediate Similarity 0.7259 NPC311276
Intermediate Similarity 0.7257 NPC125597
Intermediate Similarity 0.7256 NPC200836
Intermediate Similarity 0.7256 NPC475774
Intermediate Similarity 0.7256 NPC53144
Intermediate Similarity 0.7254 NPC73952
Intermediate Similarity 0.7254 NPC469786
Intermediate Similarity 0.7254 NPC25008
Intermediate Similarity 0.7254 NPC469760
Intermediate Similarity 0.7254 NPC259644
Intermediate Similarity 0.7254 NPC469765
Intermediate Similarity 0.7254 NPC469763
Intermediate Similarity 0.7252 NPC27041
Intermediate Similarity 0.7252 NPC469727
Intermediate Similarity 0.7243 NPC232727
Intermediate Similarity 0.7241 NPC42979
Intermediate Similarity 0.7241 NPC15801
Intermediate Similarity 0.7233 NPC15102
Intermediate Similarity 0.7231 NPC469762
Intermediate Similarity 0.7229 NPC325976
Intermediate Similarity 0.7228 NPC224764
Intermediate Similarity 0.7225 NPC132631
Intermediate Similarity 0.7225 NPC103687
Intermediate Similarity 0.722 NPC212535
Intermediate Similarity 0.722 NPC83381
Intermediate Similarity 0.7216 NPC211572
Intermediate Similarity 0.7216 NPC80597
Intermediate Similarity 0.7216 NPC70922
Intermediate Similarity 0.7216 NPC75540
Intermediate Similarity 0.7216 NPC212376
Intermediate Similarity 0.7215 NPC123976
Intermediate Similarity 0.7215 NPC167860
Intermediate Similarity 0.7214 NPC314603
Intermediate Similarity 0.7207 NPC183407
Intermediate Similarity 0.7207 NPC470799
Intermediate Similarity 0.7207 NPC8022
Intermediate Similarity 0.7207 NPC170114
Intermediate Similarity 0.7194 NPC135141
Intermediate Similarity 0.7194 NPC92796
Intermediate Similarity 0.7192 NPC151939
Intermediate Similarity 0.7191 NPC295452
Intermediate Similarity 0.7191 NPC171393
Intermediate Similarity 0.7191 NPC39092
Intermediate Similarity 0.7186 NPC54988
Intermediate Similarity 0.7179 NPC469785
Intermediate Similarity 0.7176 NPC476138
Intermediate Similarity 0.7176 NPC245816
Intermediate Similarity 0.7173 NPC178858
Intermediate Similarity 0.7172 NPC194640
Intermediate Similarity 0.717 NPC13880
Intermediate Similarity 0.7168 NPC16352
Intermediate Similarity 0.7168 NPC470501
Intermediate Similarity 0.7167 NPC104712
Intermediate Similarity 0.7164 NPC252590
Intermediate Similarity 0.7162 NPC470549
Intermediate Similarity 0.7156 NPC53344
Intermediate Similarity 0.7156 NPC193777
Intermediate Similarity 0.715 NPC201700
Intermediate Similarity 0.715 NPC24678
Intermediate Similarity 0.715 NPC105818
Intermediate Similarity 0.715 NPC317430
Intermediate Similarity 0.7149 NPC128084
Intermediate Similarity 0.7143 NPC471891
Intermediate Similarity 0.7143 NPC203754
Intermediate Similarity 0.7143 NPC150048
Intermediate Similarity 0.713 NPC135887
Intermediate Similarity 0.713 NPC330009
Intermediate Similarity 0.713 NPC199277
Intermediate Similarity 0.7124 NPC470502
Intermediate Similarity 0.7123 NPC82548
Intermediate Similarity 0.7123 NPC475910
Intermediate Similarity 0.7123 NPC18348
Intermediate Similarity 0.7122 NPC300688
Intermediate Similarity 0.7122 NPC314919
Intermediate Similarity 0.7121 NPC59779
Intermediate Similarity 0.7121 NPC124542
Intermediate Similarity 0.7121 NPC471177

Drug Structure

External Identifiers

TTD   DIB002275
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   10436045
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  499.18
ALogP  -1.0233
MLogP  3.66
XLogP  5.458
HDA  4
HBD  3
Rotatable Bonds  13
TPSA  71.85
RO5 Violation  1