Drug Information

Drug ID:  NPD165
Drug Name:  Sofinicline
Molecular Formula:  C10H11Cl2N3
Canonical SMILES:  Clc1cc(cnc1Cl)N1C[C@@H]2[C@H](C1)CN2
Standard InCHI:  InChI=1S/C10H11Cl2N3/c11-8-1-7(3-14-10(8)12)15-4-6-2-13-9(6)5-15/h1,3,6,9,13H,2,4-5H2/t6-,9+/m0/s1
Standard InCHIKey:  MBQYQLWSBRANKQ-IMTBSYHQSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD165

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 0.7905 NPC476454
Intermediate Similarity 0.766 NPC27740
Intermediate Similarity 0.7358 NPC476464
Intermediate Similarity 0.7324 NPC182570
Intermediate Similarity 0.7324 NPC48564
Intermediate Similarity 0.7324 NPC265605
Intermediate Similarity 0.7267 NPC477591
Intermediate Similarity 0.7241 NPC166424
Intermediate Similarity 0.7241 NPC146373
Intermediate Similarity 0.7241 NPC245244
Intermediate Similarity 0.719 NPC32002
Intermediate Similarity 0.719 NPC315348
Intermediate Similarity 0.7089 NPC469811
Intermediate Similarity 0.7044 NPC321911
Intermediate Similarity 0.7025 NPC63545
Remote Similarity 0.6981 NPC179787
Remote Similarity 0.6981 NPC201380
Remote Similarity 0.6968 NPC110126
Remote Similarity 0.6948 NPC105127
Remote Similarity 0.6948 NPC471312
Remote Similarity 0.6914 NPC325903
Remote Similarity 0.6883 NPC96102
Remote Similarity 0.6866 NPC83987
Remote Similarity 0.6859 NPC73767
Remote Similarity 0.6842 NPC82295
Remote Similarity 0.6839 NPC84911
Remote Similarity 0.6829 NPC115049
Remote Similarity 0.6812 NPC231655
Remote Similarity 0.6812 NPC76540
Remote Similarity 0.6786 NPC27802
Remote Similarity 0.6776 NPC282398
Remote Similarity 0.6774 NPC261195
Remote Similarity 0.6774 NPC29886
Remote Similarity 0.6726 NPC317105
Remote Similarity 0.6711 NPC329896
Remote Similarity 0.6711 NPC475090
Remote Similarity 0.6711 NPC475105
Remote Similarity 0.6709 NPC469780
Remote Similarity 0.6709 NPC469761
Remote Similarity 0.6709 NPC279081
Remote Similarity 0.6709 NPC469784
Remote Similarity 0.6709 NPC469767
Remote Similarity 0.6709 NPC469768
Remote Similarity 0.6709 NPC469783
Remote Similarity 0.6709 NPC469779
Remote Similarity 0.6707 NPC470204
Remote Similarity 0.6707 NPC122141
Remote Similarity 0.669 NPC471402
Remote Similarity 0.669 NPC240136
Remote Similarity 0.669 NPC235843
Remote Similarity 0.669 NPC297486
Remote Similarity 0.6687 NPC236711
Remote Similarity 0.6686 NPC314919
Remote Similarity 0.6667 NPC470111
Remote Similarity 0.6667 NPC325252
Remote Similarity 0.6667 NPC469766
Remote Similarity 0.6667 NPC470203
Remote Similarity 0.6667 NPC84268
Remote Similarity 0.6647 NPC56765
Remote Similarity 0.6646 NPC470233
Remote Similarity 0.6645 NPC89490
Remote Similarity 0.6627 NPC169586
Remote Similarity 0.6625 NPC190296
Remote Similarity 0.6624 NPC65408
Remote Similarity 0.6623 NPC471322
Remote Similarity 0.6623 NPC101165
Remote Similarity 0.661 NPC83381
Remote Similarity 0.6609 NPC474958
Remote Similarity 0.6604 NPC230002
Remote Similarity 0.6604 NPC115611
Remote Similarity 0.6603 NPC198988
Remote Similarity 0.6593 NPC315617
Remote Similarity 0.6593 NPC316359
Remote Similarity 0.6585 NPC40070
Remote Similarity 0.6582 NPC104049
Remote Similarity 0.6568 NPC225018
Remote Similarity 0.6554 NPC117928
Remote Similarity 0.6543 NPC314372
Remote Similarity 0.6543 NPC159856
Remote Similarity 0.6541 NPC88097
Remote Similarity 0.6533 NPC46358
Remote Similarity 0.6532 NPC82331
Remote Similarity 0.6531 NPC91958
Remote Similarity 0.6529 NPC478184
Remote Similarity 0.6516 NPC324611
Remote Similarity 0.6514 NPC280852
Remote Similarity 0.6503 NPC314058
Remote Similarity 0.6503 NPC143872
Remote Similarity 0.6503 NPC316018
Remote Similarity 0.6503 NPC288838
Remote Similarity 0.6491 NPC274229
Remote Similarity 0.649 NPC476322
Remote Similarity 0.6485 NPC53947
Remote Similarity 0.6467 NPC329825
Remote Similarity 0.6467 NPC476219
Remote Similarity 0.6467 NPC476297
Remote Similarity 0.6463 NPC471957
Remote Similarity 0.646 NPC63157
Remote Similarity 0.646 NPC473868
Remote Similarity 0.6456 NPC218268
Remote Similarity 0.645 NPC206819
Remote Similarity 0.645 NPC318065
Remote Similarity 0.6433 NPC90723
Remote Similarity 0.6424 NPC290094
Remote Similarity 0.6419 NPC143603
Remote Similarity 0.6415 NPC150259
Remote Similarity 0.6407 NPC200214
Remote Similarity 0.6398 NPC59084
Remote Similarity 0.6386 NPC105818
Remote Similarity 0.6386 NPC24678
Remote Similarity 0.6379 NPC97343
Remote Similarity 0.6369 NPC34844
Remote Similarity 0.6364 NPC471313
Remote Similarity 0.6364 NPC471311
Remote Similarity 0.6353 NPC41257
Remote Similarity 0.6353 NPC293487
Remote Similarity 0.6347 NPC470823
Remote Similarity 0.6347 NPC216713
Remote Similarity 0.6341 NPC204141
Remote Similarity 0.6312 NPC314102
Remote Similarity 0.6312 NPC251722
Remote Similarity 0.631 NPC25008
Remote Similarity 0.631 NPC469760
Remote Similarity 0.631 NPC141926
Remote Similarity 0.631 NPC259644
Remote Similarity 0.631 NPC469786
Remote Similarity 0.631 NPC73952
Remote Similarity 0.631 NPC469765
Remote Similarity 0.631 NPC469763
Remote Similarity 0.6303 NPC316069
Remote Similarity 0.6301 NPC473901
Remote Similarity 0.6299 NPC202957
Remote Similarity 0.6299 NPC169625
Remote Similarity 0.6296 NPC284635
Remote Similarity 0.6294 NPC286427
Remote Similarity 0.6294 NPC216643
Remote Similarity 0.6282 NPC476131
Remote Similarity 0.6279 NPC253687
Remote Similarity 0.6272 NPC80597
Remote Similarity 0.6272 NPC70922
Remote Similarity 0.6272 NPC229055
Remote Similarity 0.6272 NPC212376
Remote Similarity 0.6272 NPC211572
Remote Similarity 0.6272 NPC75540
Remote Similarity 0.6271 NPC471579
Remote Similarity 0.6265 NPC21605
Remote Similarity 0.6259 NPC143156
Remote Similarity 0.6258 NPC306397
Remote Similarity 0.6243 NPC478182
Remote Similarity 0.6242 NPC69914
Remote Similarity 0.6242 NPC470440
Remote Similarity 0.6235 NPC469785
Remote Similarity 0.6235 NPC316811
Remote Similarity 0.6221 NPC215584
Remote Similarity 0.6221 NPC44773
Remote Similarity 0.6221 NPC279918
Remote Similarity 0.622 NPC20144
Remote Similarity 0.6211 NPC125746
Remote Similarity 0.6203 NPC256893
Remote Similarity 0.6199 NPC469897
Remote Similarity 0.6199 NPC469762
Remote Similarity 0.6196 NPC2949
Remote Similarity 0.6193 NPC194411
Remote Similarity 0.6193 NPC116961
Remote Similarity 0.6188 NPC307191
Remote Similarity 0.6185 NPC478185
Remote Similarity 0.6185 NPC282231
Remote Similarity 0.618 NPC317054
Remote Similarity 0.6171 NPC160105
Remote Similarity 0.6171 NPC474561
Remote Similarity 0.6171 NPC56233
Remote Similarity 0.6171 NPC478183
Remote Similarity 0.6171 NPC49954
Remote Similarity 0.6163 NPC221786
Remote Similarity 0.6163 NPC475990
Remote Similarity 0.6163 NPC474880
Remote Similarity 0.6163 NPC135141
Remote Similarity 0.6163 NPC92796
Remote Similarity 0.6154 NPC212125
Remote Similarity 0.6154 NPC472260
Remote Similarity 0.6149 NPC476446
Remote Similarity 0.6149 NPC149265
Remote Similarity 0.6149 NPC469813
Remote Similarity 0.6149 NPC78375
Remote Similarity 0.6145 NPC285731
Remote Similarity 0.6145 NPC86288
Remote Similarity 0.6145 NPC467188
Remote Similarity 0.6144 NPC41174
Remote Similarity 0.6139 NPC22079
Remote Similarity 0.6131 NPC102664
Remote Similarity 0.6127 NPC131718
Remote Similarity 0.612 NPC108011
Remote Similarity 0.6115 NPC213774
Remote Similarity 0.6105 NPC167635
Remote Similarity 0.6105 NPC193740
Remote Similarity 0.6102 NPC32534
Remote Similarity 0.6102 NPC91895
Remote Similarity 0.6099 NPC191415
Remote Similarity 0.6095 NPC33421
Remote Similarity 0.609 NPC135488

Drug Structure

External Identifiers

TTD   DNCL003077; DCL001044
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   10131048
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  243.03
ALogP  0.5491
MLogP  2.01
XLogP  1.039
HDA  3
HBD  1
Rotatable Bonds  3
TPSA  28.16
RO5 Violation  0