Drug Information

Drug ID:  NPD1418
Drug Name:  Ispronicline
Molecular Formula:  C14H22N2O
Canonical SMILES:  CN[C@H](C/C=C/c1cncc(c1)OC(C)C)C
Standard InCHI:  InChI=1S/C14H22N2O/c1-11(2)17-14-8-13(9-16-10-14)7-5-6-12(3)15-4/h5,7-12,15H,6H2,1-4H3/b7-5+/t12-/m0/s1
Standard InCHIKey:  RPCVIAXDAUMJJP-PZBABLGHSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD1418

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 0.7514 NPC19872
Intermediate Similarity 0.7396 NPC63338
Intermediate Similarity 0.7396 NPC324203
Intermediate Similarity 0.7396 NPC322976
Intermediate Similarity 0.7377 NPC84853
Intermediate Similarity 0.7372 NPC174421
Intermediate Similarity 0.731 NPC263439
Intermediate Similarity 0.7308 NPC76748
Intermediate Similarity 0.7268 NPC92111
Intermediate Similarity 0.7258 NPC267928
Intermediate Similarity 0.7253 NPC296527
Intermediate Similarity 0.7245 NPC288349
Intermediate Similarity 0.7234 NPC315957
Intermediate Similarity 0.7211 NPC245816
Intermediate Similarity 0.7211 NPC476138
Intermediate Similarity 0.7207 NPC161887
Intermediate Similarity 0.7189 NPC307963
Intermediate Similarity 0.7182 NPC20249
Intermediate Similarity 0.7179 NPC26679
Intermediate Similarity 0.716 NPC63562
Intermediate Similarity 0.7143 NPC256828
Intermediate Similarity 0.7113 NPC185782
Intermediate Similarity 0.7111 NPC219963
Intermediate Similarity 0.7111 NPC470474
Intermediate Similarity 0.711 NPC118511
Intermediate Similarity 0.7108 NPC220523
Intermediate Similarity 0.7091 NPC471323
Intermediate Similarity 0.7076 NPC269919
Intermediate Similarity 0.7076 NPC132680
Intermediate Similarity 0.7056 NPC476287
Intermediate Similarity 0.7053 NPC180504
Intermediate Similarity 0.7052 NPC177404
Intermediate Similarity 0.7045 NPC476518
Intermediate Similarity 0.7021 NPC13880
Intermediate Similarity 0.7021 NPC251090
Intermediate Similarity 0.7017 NPC266551
Intermediate Similarity 0.7012 NPC318935
Intermediate Similarity 0.7006 NPC14651
Intermediate Similarity 0.7006 NPC121658
Intermediate Similarity 0.7005 NPC226202
Intermediate Similarity 0.7005 NPC289786
Intermediate Similarity 0.7 NPC187558
Remote Similarity 0.6995 NPC47059
Remote Similarity 0.6995 NPC165349
Remote Similarity 0.6995 NPC118832
Remote Similarity 0.6995 NPC264166
Remote Similarity 0.6995 NPC274291
Remote Similarity 0.6995 NPC329708
Remote Similarity 0.6977 NPC138018
Remote Similarity 0.6966 NPC111624
Remote Similarity 0.6963 NPC176538
Remote Similarity 0.6931 NPC473053
Remote Similarity 0.6923 NPC118776
Remote Similarity 0.6914 NPC211187
Remote Similarity 0.6901 NPC26872
Remote Similarity 0.69 NPC8022
Remote Similarity 0.69 NPC470799
Remote Similarity 0.6899 NPC212125
Remote Similarity 0.6899 NPC306397
Remote Similarity 0.689 NPC104049
Remote Similarity 0.6889 NPC224764
Remote Similarity 0.6888 NPC287208
Remote Similarity 0.6884 NPC162530
Remote Similarity 0.6875 NPC121772
Remote Similarity 0.6862 NPC195268
Remote Similarity 0.6862 NPC133140
Remote Similarity 0.6857 NPC59779
Remote Similarity 0.6857 NPC124542
Remote Similarity 0.6857 NPC471177
Remote Similarity 0.6856 NPC475774
Remote Similarity 0.6839 NPC232727
Remote Similarity 0.6821 NPC285558
Remote Similarity 0.6816 NPC252590
Remote Similarity 0.6813 NPC42979
Remote Similarity 0.6796 NPC194724
Remote Similarity 0.6792 NPC165370
Remote Similarity 0.6779 NPC314954
Remote Similarity 0.6772 NPC151489
Remote Similarity 0.6763 NPC477815
Remote Similarity 0.6762 NPC469554
Remote Similarity 0.676 NPC473764
Remote Similarity 0.676 NPC314940
Remote Similarity 0.6757 NPC284678
Remote Similarity 0.6755 NPC3715
Remote Similarity 0.675 NPC89490
Remote Similarity 0.6739 NPC474798
Remote Similarity 0.6726 NPC470403
Remote Similarity 0.6726 NPC470404
Remote Similarity 0.6726 NPC470394
Remote Similarity 0.6721 NPC472168
Remote Similarity 0.6717 NPC476465
Remote Similarity 0.6713 NPC316224
Remote Similarity 0.6709 NPC27740
Remote Similarity 0.6708 NPC475105
Remote Similarity 0.6708 NPC475090
Remote Similarity 0.6708 NPC329896
Remote Similarity 0.6705 NPC107287
Remote Similarity 0.6704 NPC319456
Remote Similarity 0.6702 NPC110741
Remote Similarity 0.67 NPC208284
Remote Similarity 0.6686 NPC26850
Remote Similarity 0.6685 NPC471178
Remote Similarity 0.6682 NPC102593
Remote Similarity 0.6682 NPC196718
Remote Similarity 0.6667 NPC284559
Remote Similarity 0.6667 NPC29702
Remote Similarity 0.6667 NPC146373
Remote Similarity 0.6667 NPC245244
Remote Similarity 0.6667 NPC166424
Remote Similarity 0.6667 NPC314270
Remote Similarity 0.665 NPC290689
Remote Similarity 0.6649 NPC287437
Remote Similarity 0.6647 NPC470395
Remote Similarity 0.6634 NPC292958
Remote Similarity 0.6634 NPC168209
Remote Similarity 0.6629 NPC476446
Remote Similarity 0.6629 NPC473057
Remote Similarity 0.6629 NPC469813
Remote Similarity 0.6629 NPC78375
Remote Similarity 0.6614 NPC242928
Remote Similarity 0.6613 NPC176127
Remote Similarity 0.6611 NPC1527
Remote Similarity 0.6604 NPC101543
Remote Similarity 0.6596 NPC171171
Remote Similarity 0.6595 NPC168486
Remote Similarity 0.6595 NPC222592
Remote Similarity 0.6583 NPC316403
Remote Similarity 0.6582 NPC31930
Remote Similarity 0.6578 NPC204717
Remote Similarity 0.6576 NPC283152
Remote Similarity 0.6567 NPC123976
Remote Similarity 0.6567 NPC11464
Remote Similarity 0.6567 NPC167860
Remote Similarity 0.6564 NPC103361
Remote Similarity 0.6564 NPC476578
Remote Similarity 0.6564 NPC476582
Remote Similarity 0.6564 NPC18487
Remote Similarity 0.6564 NPC4071
Remote Similarity 0.6562 NPC475190
Remote Similarity 0.6561 NPC74382
Remote Similarity 0.6561 NPC206251
Remote Similarity 0.6552 NPC266931
Remote Similarity 0.6543 NPC42591
Remote Similarity 0.6543 NPC314002
Remote Similarity 0.6538 NPC175150
Remote Similarity 0.6538 NPC243633
Remote Similarity 0.6531 NPC477019
Remote Similarity 0.6531 NPC329793
Remote Similarity 0.6528 NPC135950
Remote Similarity 0.6526 NPC224327
Remote Similarity 0.6524 NPC471322
Remote Similarity 0.6524 NPC220765
Remote Similarity 0.652 NPC470549
Remote Similarity 0.6505 NPC325705
Remote Similarity 0.6505 NPC52831
Remote Similarity 0.6505 NPC197141
Remote Similarity 0.6502 NPC316981
Remote Similarity 0.6502 NPC94157
Remote Similarity 0.6492 NPC134079
Remote Similarity 0.6489 NPC84478
Remote Similarity 0.6488 NPC170114
Remote Similarity 0.6486 NPC184964
Remote Similarity 0.6482 NPC16452
Remote Similarity 0.6482 NPC36229
Remote Similarity 0.6482 NPC476581
Remote Similarity 0.6481 NPC471311
Remote Similarity 0.6481 NPC471313
Remote Similarity 0.648 NPC476167
Remote Similarity 0.6474 NPC112741
Remote Similarity 0.6471 NPC471080
Remote Similarity 0.6471 NPC469592
Remote Similarity 0.6468 NPC477111
Remote Similarity 0.6467 NPC76540
Remote Similarity 0.6467 NPC328029
Remote Similarity 0.6464 NPC108469
Remote Similarity 0.6459 NPC216612
Remote Similarity 0.6457 NPC153769
Remote Similarity 0.645 NPC470164
Remote Similarity 0.645 NPC323345
Remote Similarity 0.645 NPC477113
Remote Similarity 0.6447 NPC27802
Remote Similarity 0.6447 NPC329747
Remote Similarity 0.6447 NPC234197
Remote Similarity 0.6432 NPC150048
Remote Similarity 0.6432 NPC203754
Remote Similarity 0.6429 NPC192315
Remote Similarity 0.6425 NPC25899
Remote Similarity 0.6424 NPC256893
Remote Similarity 0.6424 NPC324611
Remote Similarity 0.6415 NPC182570
Remote Similarity 0.6415 NPC265605
Remote Similarity 0.6415 NPC48564
Remote Similarity 0.6414 NPC470586
Remote Similarity 0.6411 NPC310118
Remote Similarity 0.6408 NPC477110
Remote Similarity 0.6404 NPC5145
Remote Similarity 0.64 NPC470500
Remote Similarity 0.64 NPC470930
Remote Similarity 0.6398 NPC96890
Remote Similarity 0.6396 NPC128823

Drug Structure

External Identifiers

TTD   DCL000551
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   9824145
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  234.17
ALogP  0.3043
MLogP  2.67
XLogP  2.526
HDA  2
HBD  1
Rotatable Bonds  10
TPSA  34.15
RO5 Violation  0