Drug Information

Drug ID:  NPD4372
Drug Name:  11C-PBR-28
Molecular Formula:  C21H20N2O3
Canonical SMILES:  [11CH3]Oc1ccccc1CN(c1cnccc1Oc1ccccc1)C(=O)C
Standard InCHI:  InChI=1S/C21H20N2O3/c1-16(24)23(15-17-8-6-7-11-20(17)25-2)19-14-22-13-12-21(19)26-18-9-4-3-5-10-18/h3-14H,15H2,1-2H3/i2-1
Standard InCHIKey:  DHZBNHMEIOBPAE-JVVVGQRLSA-N
Max Developmental Stage:  Phase 1
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD4372

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 0.8342 NPC287208
Intermediate Similarity 0.8112 NPC174672
Intermediate Similarity 0.8105 NPC267928
Intermediate Similarity 0.7929 NPC174758
Intermediate Similarity 0.7887 NPC19872
Intermediate Similarity 0.7853 NPC198673
Intermediate Similarity 0.7845 NPC476518
Intermediate Similarity 0.7802 NPC14651
Intermediate Similarity 0.7802 NPC121658
Intermediate Similarity 0.7796 NPC118776
Intermediate Similarity 0.7789 NPC82548
Intermediate Similarity 0.7784 NPC168911
Intermediate Similarity 0.7766 NPC20249
Intermediate Similarity 0.7765 NPC177404
Intermediate Similarity 0.7756 NPC17565
Intermediate Similarity 0.7736 NPC141053
Intermediate Similarity 0.7701 NPC161887
Intermediate Similarity 0.7701 NPC266551
Intermediate Similarity 0.7701 NPC219963
Intermediate Similarity 0.7697 NPC26850
Intermediate Similarity 0.7696 NPC274982
Intermediate Similarity 0.7692 NPC65277
Intermediate Similarity 0.7692 NPC239954
Intermediate Similarity 0.7685 NPC476287
Intermediate Similarity 0.7665 NPC470586
Intermediate Similarity 0.7663 NPC111624
Intermediate Similarity 0.7638 NPC16452
Intermediate Similarity 0.7638 NPC476581
Intermediate Similarity 0.7638 NPC36229
Intermediate Similarity 0.7588 NPC245816
Intermediate Similarity 0.7588 NPC476138
Intermediate Similarity 0.7582 NPC471178
Intermediate Similarity 0.7569 NPC59779
Intermediate Similarity 0.7569 NPC124542
Intermediate Similarity 0.7569 NPC471177
Intermediate Similarity 0.7552 NPC110741
Intermediate Similarity 0.7549 NPC26679
Intermediate Similarity 0.7528 NPC26872
Intermediate Similarity 0.7526 NPC195268
Intermediate Similarity 0.7526 NPC133140
Intermediate Similarity 0.7525 NPC315957
Intermediate Similarity 0.75 NPC472434
Intermediate Similarity 0.75 NPC475774
Intermediate Similarity 0.7488 NPC185782
Intermediate Similarity 0.7487 NPC232727
Intermediate Similarity 0.7487 NPC226202
Intermediate Similarity 0.7487 NPC31930
Intermediate Similarity 0.7465 NPC314954
Intermediate Similarity 0.7451 NPC123976
Intermediate Similarity 0.7451 NPC167860
Intermediate Similarity 0.7424 NPC212213
Intermediate Similarity 0.7413 NPC200836
Intermediate Similarity 0.7405 NPC1527
Intermediate Similarity 0.7398 NPC84853
Intermediate Similarity 0.7398 NPC289786
Intermediate Similarity 0.7387 NPC4071
Intermediate Similarity 0.7387 NPC476578
Intermediate Similarity 0.7387 NPC476582
Intermediate Similarity 0.7379 NPC296482
Intermediate Similarity 0.7379 NPC202605
Intermediate Similarity 0.7379 NPC112206
Intermediate Similarity 0.7379 NPC53069
Intermediate Similarity 0.7379 NPC202768
Intermediate Similarity 0.7376 NPC329708
Intermediate Similarity 0.7376 NPC165349
Intermediate Similarity 0.7376 NPC285558
Intermediate Similarity 0.7376 NPC274291
Intermediate Similarity 0.7376 NPC47059
Intermediate Similarity 0.7376 NPC264166
Intermediate Similarity 0.7376 NPC118832
Intermediate Similarity 0.7366 NPC290689
Intermediate Similarity 0.735 NPC121772
Intermediate Similarity 0.735 NPC176538
Intermediate Similarity 0.7337 NPC118511
Intermediate Similarity 0.733 NPC470474
Intermediate Similarity 0.732 NPC74382
Intermediate Similarity 0.732 NPC206251
Intermediate Similarity 0.7313 NPC472435
Intermediate Similarity 0.7289 NPC26543
Intermediate Similarity 0.7285 NPC99891
Intermediate Similarity 0.7281 NPC101543
Intermediate Similarity 0.7281 NPC469554
Intermediate Similarity 0.7277 NPC222592
Intermediate Similarity 0.7277 NPC168486
Intermediate Similarity 0.7277 NPC295898
Intermediate Similarity 0.7273 NPC8022
Intermediate Similarity 0.7273 NPC470799
Intermediate Similarity 0.7264 NPC477019
Intermediate Similarity 0.7264 NPC310118
Intermediate Similarity 0.7263 NPC283152
Intermediate Similarity 0.7251 NPC213530
Intermediate Similarity 0.7251 NPC168209
Intermediate Similarity 0.7251 NPC193267
Intermediate Similarity 0.725 NPC127085
Intermediate Similarity 0.7249 NPC312872
Intermediate Similarity 0.7245 NPC134079
Intermediate Similarity 0.7241 NPC53144
Intermediate Similarity 0.7236 NPC473053
Intermediate Similarity 0.7228 NPC285635
Intermediate Similarity 0.7228 NPC25899
Intermediate Similarity 0.7217 NPC472436
Intermediate Similarity 0.7217 NPC128115
Intermediate Similarity 0.7214 NPC187558
Intermediate Similarity 0.7212 NPC96405
Intermediate Similarity 0.7212 NPC171409
Intermediate Similarity 0.7204 NPC197141
Intermediate Similarity 0.7204 NPC473822
Intermediate Similarity 0.7194 NPC224327
Intermediate Similarity 0.7177 NPC162530
Intermediate Similarity 0.7176 NPC186351
Intermediate Similarity 0.717 NPC315804
Intermediate Similarity 0.717 NPC313804
Intermediate Similarity 0.7165 NPC284678
Intermediate Similarity 0.7163 NPC242923
Intermediate Similarity 0.7162 NPC471614
Intermediate Similarity 0.715 NPC13880
Intermediate Similarity 0.715 NPC216612
Intermediate Similarity 0.715 NPC243633
Intermediate Similarity 0.715 NPC175150
Intermediate Similarity 0.7136 NPC313189
Intermediate Similarity 0.7135 NPC472168
Intermediate Similarity 0.7129 NPC287437
Intermediate Similarity 0.7123 NPC196718
Intermediate Similarity 0.7121 NPC92111
Intermediate Similarity 0.712 NPC288943
Intermediate Similarity 0.7116 NPC322482
Intermediate Similarity 0.7115 NPC470020
Intermediate Similarity 0.7114 NPC224928
Intermediate Similarity 0.7109 NPC288349
Intermediate Similarity 0.7108 NPC211813
Intermediate Similarity 0.7103 NPC60621
Intermediate Similarity 0.7098 NPC72905
Intermediate Similarity 0.7097 NPC110151
Intermediate Similarity 0.7097 NPC48192
Intermediate Similarity 0.7094 NPC234197
Intermediate Similarity 0.7092 NPC204385
Intermediate Similarity 0.7078 NPC201508
Intermediate Similarity 0.7078 NPC260434
Intermediate Similarity 0.7077 NPC284559
Intermediate Similarity 0.7075 NPC473513
Intermediate Similarity 0.7075 NPC305984
Intermediate Similarity 0.7071 NPC76748
Intermediate Similarity 0.7067 NPC469589
Intermediate Similarity 0.7067 NPC316224
Intermediate Similarity 0.7059 NPC473057
Intermediate Similarity 0.7053 NPC258773
Intermediate Similarity 0.705 NPC307963
Intermediate Similarity 0.7048 NPC264176
Intermediate Similarity 0.7048 NPC251160
Intermediate Similarity 0.7047 NPC12649
Intermediate Similarity 0.7045 NPC102593
Intermediate Similarity 0.7044 NPC18487
Intermediate Similarity 0.7042 NPC173080
Intermediate Similarity 0.7041 NPC42591
Intermediate Similarity 0.7039 NPC470500
Intermediate Similarity 0.7037 NPC122436
Intermediate Similarity 0.7033 NPC85273
Intermediate Similarity 0.7028 NPC170114
Intermediate Similarity 0.702 NPC296527
Intermediate Similarity 0.7014 NPC236668
Intermediate Similarity 0.7009 NPC292958
Intermediate Similarity 0.7005 NPC472111
Intermediate Similarity 0.7005 NPC470164
Intermediate Similarity 0.7005 NPC323345
Intermediate Similarity 0.7 NPC324149
Intermediate Similarity 0.7 NPC473764
Intermediate Similarity 0.7 NPC208284
Intermediate Similarity 0.7 NPC314940
Remote Similarity 0.6995 NPC72211
Remote Similarity 0.6991 NPC75179
Remote Similarity 0.6981 NPC470549
Remote Similarity 0.6981 NPC146976
Remote Similarity 0.698 NPC194967
Remote Similarity 0.6977 NPC323969
Remote Similarity 0.6974 NPC161801
Remote Similarity 0.6972 NPC470018
Remote Similarity 0.6971 NPC316403
Remote Similarity 0.6971 NPC135549
Remote Similarity 0.697 NPC66083
Remote Similarity 0.6968 NPC49547
Remote Similarity 0.6967 NPC472098
Remote Similarity 0.6964 NPC101350
Remote Similarity 0.6963 NPC100079
Remote Similarity 0.6963 NPC23614
Remote Similarity 0.6963 NPC303658
Remote Similarity 0.6957 NPC137353
Remote Similarity 0.6957 NPC210256
Remote Similarity 0.6952 NPC5145
Remote Similarity 0.6952 NPC11464
Remote Similarity 0.6948 NPC152768
Remote Similarity 0.6948 NPC148183
Remote Similarity 0.6944 NPC471323
Remote Similarity 0.6941 NPC74575
Remote Similarity 0.6937 NPC180504
Remote Similarity 0.6937 NPC255800
Remote Similarity 0.6937 NPC96584
Remote Similarity 0.693 NPC308906
Remote Similarity 0.6927 NPC329747
Remote Similarity 0.6927 NPC11017
Remote Similarity 0.6923 NPC271792

Drug Structure

External Identifiers

TTD   DIB005471
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  348.15
ALogP  -0.8192
MLogP  3.22
XLogP  4.929
HDA  3
HBD  0
Rotatable Bonds  9
TPSA  51.66
RO5 Violation  0