Drug Information

Drug ID:  NPD1381
Drug Name:  
Molecular Formula:  C14H20ClN3O3
Canonical SMILES:  COC1CNCCC1N=C(c1cc(Cl)c(cc1OC)N)O
Standard InCHI:  InChI=1S/C14H20ClN3O3/c1-20-12-6-10(16)9(15)5-8(12)14(19)18-11-3-4-17-7-13(11)21-2/h5-6,11,13,17H,3-4,7,16H2,1-2H3,(H,18,19)
Standard InCHIKey:  OMLDMGPCWMBPAN-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1381

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 0.7083 NPC232872
Remote Similarity 0.674 NPC219383
Remote Similarity 0.6649 NPC238430
Remote Similarity 0.6633 NPC28510
Remote Similarity 0.6632 NPC310894
Remote Similarity 0.6615 NPC168153
Remote Similarity 0.6614 NPC208280
Remote Similarity 0.6533 NPC295287
Remote Similarity 0.6528 NPC473432
Remote Similarity 0.651 NPC225381
Remote Similarity 0.6479 NPC471080
Remote Similarity 0.6479 NPC469592
Remote Similarity 0.6452 NPC274268
Remote Similarity 0.6429 NPC70092
Remote Similarity 0.6425 NPC472329
Remote Similarity 0.6425 NPC472330
Remote Similarity 0.6418 NPC474059
Remote Similarity 0.6409 NPC166655
Remote Similarity 0.6402 NPC72291
Remote Similarity 0.6398 NPC475910
Remote Similarity 0.6364 NPC315257
Remote Similarity 0.6359 NPC469594
Remote Similarity 0.6343 NPC97870
Remote Similarity 0.6343 NPC307123
Remote Similarity 0.6343 NPC247018
Remote Similarity 0.6332 NPC62069
Remote Similarity 0.6327 NPC283152
Remote Similarity 0.6318 NPC469830
Remote Similarity 0.6311 NPC70956
Remote Similarity 0.6311 NPC243834
Remote Similarity 0.6302 NPC19555
Remote Similarity 0.63 NPC42591
Remote Similarity 0.6296 NPC291359
Remote Similarity 0.6296 NPC29647
Remote Similarity 0.6291 NPC469589
Remote Similarity 0.629 NPC184161
Remote Similarity 0.6287 NPC217294
Remote Similarity 0.6279 NPC136112
Remote Similarity 0.6279 NPC141739
Remote Similarity 0.6278 NPC212850
Remote Similarity 0.6278 NPC189724
Remote Similarity 0.6278 NPC83289
Remote Similarity 0.6277 NPC10730
Remote Similarity 0.6277 NPC10875
Remote Similarity 0.6268 NPC214368
Remote Similarity 0.6263 NPC79328
Remote Similarity 0.6263 NPC306366
Remote Similarity 0.6263 NPC283999
Remote Similarity 0.6256 NPC174629
Remote Similarity 0.625 NPC204179
Remote Similarity 0.6244 NPC9475
Remote Similarity 0.623 NPC177404
Remote Similarity 0.623 NPC294249
Remote Similarity 0.6221 NPC189661
Remote Similarity 0.622 NPC315957
Remote Similarity 0.622 NPC329747
Remote Similarity 0.6219 NPC473007
Remote Similarity 0.6219 NPC474498
Remote Similarity 0.6211 NPC160931
Remote Similarity 0.6211 NPC37205
Remote Similarity 0.62 NPC98197
Remote Similarity 0.6197 NPC194699
Remote Similarity 0.6197 NPC219350
Remote Similarity 0.6195 NPC204970
Remote Similarity 0.619 NPC2295
Remote Similarity 0.619 NPC477564
Remote Similarity 0.6175 NPC478074
Remote Similarity 0.6167 NPC253429
Remote Similarity 0.6162 NPC245974
Remote Similarity 0.6158 NPC469428
Remote Similarity 0.6158 NPC274732
Remote Similarity 0.6158 NPC471953
Remote Similarity 0.6154 NPC269383
Remote Similarity 0.6154 NPC151030
Remote Similarity 0.6154 NPC195392
Remote Similarity 0.6154 NPC314948
Remote Similarity 0.6154 NPC477888
Remote Similarity 0.615 NPC476106
Remote Similarity 0.615 NPC60538
Remote Similarity 0.615 NPC207824
Remote Similarity 0.6141 NPC247298
Remote Similarity 0.614 NPC168250
Remote Similarity 0.614 NPC477160
Remote Similarity 0.6135 NPC230313
Remote Similarity 0.6133 NPC473185
Remote Similarity 0.6132 NPC473460
Remote Similarity 0.6127 NPC325013
Remote Similarity 0.6121 NPC193777
Remote Similarity 0.6119 NPC272375
Remote Similarity 0.6114 NPC232600
Remote Similarity 0.6111 NPC166667
Remote Similarity 0.6111 NPC288943
Remote Similarity 0.6111 NPC194724
Remote Similarity 0.6106 NPC13880
Remote Similarity 0.6103 NPC209377
Remote Similarity 0.6103 NPC473422
Remote Similarity 0.6102 NPC313466
Remote Similarity 0.6102 NPC476689
Remote Similarity 0.6102 NPC476687
Remote Similarity 0.6102 NPC476685
Remote Similarity 0.6099 NPC477838
Remote Similarity 0.6099 NPC477837
Remote Similarity 0.6099 NPC314113
Remote Similarity 0.6098 NPC473008
Remote Similarity 0.6098 NPC226914
Remote Similarity 0.6092 NPC29477
Remote Similarity 0.6092 NPC320242
Remote Similarity 0.6089 NPC84478
Remote Similarity 0.6089 NPC320394
Remote Similarity 0.6087 NPC328763
Remote Similarity 0.6087 NPC472103
Remote Similarity 0.6085 NPC291535
Remote Similarity 0.6085 NPC475112
Remote Similarity 0.6085 NPC277669
Remote Similarity 0.6085 NPC475085
Remote Similarity 0.6085 NPC76213
Remote Similarity 0.6085 NPC26872
Remote Similarity 0.6083 NPC277306
Remote Similarity 0.6083 NPC469442
Remote Similarity 0.6078 NPC49583
Remote Similarity 0.6078 NPC66083
Remote Similarity 0.6077 NPC472191
Remote Similarity 0.6077 NPC272706
Remote Similarity 0.6077 NPC478049
Remote Similarity 0.6071 NPC193853
Remote Similarity 0.6071 NPC257354
Remote Similarity 0.6071 NPC56887
Remote Similarity 0.6071 NPC223077
Remote Similarity 0.6068 NPC469390
Remote Similarity 0.6066 NPC121772
Remote Similarity 0.6066 NPC204546
Remote Similarity 0.6059 NPC43275
Remote Similarity 0.6058 NPC243626
Remote Similarity 0.6058 NPC131017
Remote Similarity 0.6054 NPC473874
Remote Similarity 0.6053 NPC300114
Remote Similarity 0.6045 NPC148183
Remote Similarity 0.6045 NPC152768
Remote Similarity 0.6039 NPC223236
Remote Similarity 0.6039 NPC259350
Remote Similarity 0.6037 NPC11464
Remote Similarity 0.6036 NPC473179
Remote Similarity 0.6029 NPC194967
Remote Similarity 0.6027 NPC162530
Remote Similarity 0.6027 NPC25539
Remote Similarity 0.6023 NPC17388
Remote Similarity 0.6023 NPC471308
Remote Similarity 0.6023 NPC160120
Remote Similarity 0.6023 NPC53596
Remote Similarity 0.6023 NPC289330
Remote Similarity 0.602 NPC134413
Remote Similarity 0.602 NPC271958
Remote Similarity 0.602 NPC45112
Remote Similarity 0.602 NPC263507
Remote Similarity 0.6019 NPC128823
Remote Similarity 0.6012 NPC471314
Remote Similarity 0.6012 NPC471315
Remote Similarity 0.601 NPC476565
Remote Similarity 0.601 NPC231862
Remote Similarity 0.601 NPC289786
Remote Similarity 0.601 NPC79293
Remote Similarity 0.601 NPC279401
Remote Similarity 0.601 NPC203972
Remote Similarity 0.601 NPC49315
Remote Similarity 0.6009 NPC311357
Remote Similarity 0.6 NPC224928
Remote Similarity 0.6 NPC472111
Remote Similarity 0.6 NPC70172
Remote Similarity 0.6 NPC127082
Remote Similarity 0.6 NPC5932
Remote Similarity 0.5991 NPC329793
Remote Similarity 0.5991 NPC177056
Remote Similarity 0.599 NPC476573
Remote Similarity 0.599 NPC35627
Remote Similarity 0.599 NPC161887
Remote Similarity 0.599 NPC81247
Remote Similarity 0.5989 NPC471306
Remote Similarity 0.5989 NPC318591
Remote Similarity 0.5989 NPC471321
Remote Similarity 0.5989 NPC231163
Remote Similarity 0.5988 NPC264782
Remote Similarity 0.5982 NPC310118
Remote Similarity 0.5982 NPC316981
Remote Similarity 0.5978 NPC208757
Remote Similarity 0.5977 NPC211218
Remote Similarity 0.5977 NPC217277
Remote Similarity 0.5973 NPC19175
Remote Similarity 0.5972 NPC72211
Remote Similarity 0.5972 NPC478075
Remote Similarity 0.5972 NPC323662
Remote Similarity 0.5972 NPC100863
Remote Similarity 0.5971 NPC110741
Remote Similarity 0.5971 NPC477186
Remote Similarity 0.5967 NPC159589
Remote Similarity 0.5964 NPC108826
Remote Similarity 0.5963 NPC269449
Remote Similarity 0.5962 NPC280964
Remote Similarity 0.5962 NPC114335
Remote Similarity 0.5962 NPC141915
Remote Similarity 0.5961 NPC469831

Drug Structure

External Identifiers

TTD   DNC010191
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   3019427
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  313.12
ALogP  -1.0889
MLogP  2.23
XLogP  0.575
HDA  5
HBD  3
Rotatable Bonds  9
TPSA  89.1
RO5 Violation  0