Drug Information

Drug ID:  NPD3612
Drug Name:  Seliciclib
Molecular Formula:  C19H26N6O
Canonical SMILES:  CC[C@@H](N=c1[nH]c(NCc2ccccc2)c2c(n1)n(cn2)C(C)C)CO
Standard InCHI:  InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1
Standard InCHIKey:  BTIHMVBBUGXLCJ-OAHLLOKOSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD3612

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 1.0 NPC469975
Intermediate Similarity 0.7267 NPC317054
Intermediate Similarity 0.7178 NPC282531
Intermediate Similarity 0.7105 NPC71238
Intermediate Similarity 0.7006 NPC120070
Remote Similarity 0.6995 NPC54981
Remote Similarity 0.6919 NPC250178
Remote Similarity 0.6832 NPC8590
Remote Similarity 0.6784 NPC300238
Remote Similarity 0.6707 NPC114209
Remote Similarity 0.6587 NPC160666
Remote Similarity 0.6514 NPC225018
Remote Similarity 0.6514 NPC470203
Remote Similarity 0.6512 NPC476219
Remote Similarity 0.6512 NPC476297
Remote Similarity 0.6497 NPC49217
Remote Similarity 0.6493 NPC158055
Remote Similarity 0.6493 NPC223223
Remote Similarity 0.6486 NPC476341
Remote Similarity 0.6485 NPC238945
Remote Similarity 0.6482 NPC242923
Remote Similarity 0.6477 NPC469813
Remote Similarity 0.6477 NPC194640
Remote Similarity 0.6477 NPC78375
Remote Similarity 0.6477 NPC476446
Remote Similarity 0.6467 NPC42483
Remote Similarity 0.6457 NPC470204
Remote Similarity 0.6429 NPC68354
Remote Similarity 0.6409 NPC37423
Remote Similarity 0.6409 NPC275305
Remote Similarity 0.6404 NPC54988
Remote Similarity 0.6404 NPC49954
Remote Similarity 0.6404 NPC474561
Remote Similarity 0.6402 NPC216159
Remote Similarity 0.6379 NPC469785
Remote Similarity 0.6368 NPC471603
Remote Similarity 0.6364 NPC122141
Remote Similarity 0.6359 NPC16659
Remote Similarity 0.6359 NPC469308
Remote Similarity 0.6355 NPC147983
Remote Similarity 0.6355 NPC177996
Remote Similarity 0.6343 NPC469762
Remote Similarity 0.6328 NPC282231
Remote Similarity 0.6322 NPC470507
Remote Similarity 0.6306 NPC283130
Remote Similarity 0.6306 NPC328683
Remote Similarity 0.6304 NPC176199
Remote Similarity 0.6304 NPC215795
Remote Similarity 0.6304 NPC265710
Remote Similarity 0.6294 NPC204141
Remote Similarity 0.6294 NPC314372
Remote Similarity 0.6283 NPC477166
Remote Similarity 0.6283 NPC473342
Remote Similarity 0.6283 NPC304187
Remote Similarity 0.6283 NPC477167
Remote Similarity 0.6278 NPC63751
Remote Similarity 0.6271 NPC279918
Remote Similarity 0.6264 NPC469765
Remote Similarity 0.6264 NPC259644
Remote Similarity 0.6264 NPC469786
Remote Similarity 0.6264 NPC469763
Remote Similarity 0.6264 NPC73952
Remote Similarity 0.6264 NPC469760
Remote Similarity 0.6264 NPC25008
Remote Similarity 0.6258 NPC471322
Remote Similarity 0.6257 NPC228835
Remote Similarity 0.6257 NPC143872
Remote Similarity 0.6243 NPC194411
Remote Similarity 0.6229 NPC211572
Remote Similarity 0.6229 NPC212376
Remote Similarity 0.6229 NPC80597
Remote Similarity 0.6229 NPC75540
Remote Similarity 0.6229 NPC70922
Remote Similarity 0.6226 NPC52764
Remote Similarity 0.6226 NPC69843
Remote Similarity 0.6222 NPC160105
Remote Similarity 0.6218 NPC280638
Remote Similarity 0.6216 NPC11126
Remote Similarity 0.6211 NPC472289
Remote Similarity 0.6209 NPC470498
Remote Similarity 0.6209 NPC107160
Remote Similarity 0.6207 NPC472834
Remote Similarity 0.6203 NPC471609
Remote Similarity 0.6203 NPC163055
Remote Similarity 0.6201 NPC40779
Remote Similarity 0.6201 NPC478182
Remote Similarity 0.6201 NPC311276
Remote Similarity 0.6193 NPC54537
Remote Similarity 0.6188 NPC201700
Remote Similarity 0.6185 NPC37548
Remote Similarity 0.6185 NPC187951
Remote Similarity 0.6184 NPC308906
Remote Similarity 0.6176 NPC282247
Remote Similarity 0.6176 NPC190296
Remote Similarity 0.617 NPC165495
Remote Similarity 0.617 NPC108011
Remote Similarity 0.6168 NPC125746
Remote Similarity 0.6167 NPC470508
Remote Similarity 0.6162 NPC240088
Remote Similarity 0.6162 NPC473380
Remote Similarity 0.6162 NPC59269
Remote Similarity 0.615 NPC233936
Remote Similarity 0.615 NPC115595
Remote Similarity 0.6149 NPC105818
Remote Similarity 0.6149 NPC24678
Remote Similarity 0.6145 NPC296437
Remote Similarity 0.6141 NPC469938
Remote Similarity 0.6138 NPC15102
Remote Similarity 0.6136 NPC207726
Remote Similarity 0.6117 NPC472109
Remote Similarity 0.6117 NPC472110
Remote Similarity 0.6117 NPC471192
Remote Similarity 0.6117 NPC48938
Remote Similarity 0.6111 NPC478184
Remote Similarity 0.6105 NPC94752
Remote Similarity 0.6102 NPC285469
Remote Similarity 0.6099 NPC317430
Remote Similarity 0.6096 NPC24864
Remote Similarity 0.6092 NPC321911
Remote Similarity 0.6089 NPC116555
Remote Similarity 0.6087 NPC314603
Remote Similarity 0.6087 NPC472123
Remote Similarity 0.6078 NPC320968
Remote Similarity 0.6075 NPC326575
Remote Similarity 0.6075 NPC248454
Remote Similarity 0.6074 NPC226662
Remote Similarity 0.6073 NPC17059
Remote Similarity 0.6067 NPC129721
Remote Similarity 0.6066 NPC164664
Remote Similarity 0.6064 NPC307191
Remote Similarity 0.6061 NPC101165
Remote Similarity 0.6061 NPC256893
Remote Similarity 0.6059 NPC476521
Remote Similarity 0.6051 NPC294693
Remote Similarity 0.6049 NPC6865
Remote Similarity 0.6049 NPC153980
Remote Similarity 0.6045 NPC38736
Remote Similarity 0.6036 NPC476433
Remote Similarity 0.6036 NPC476528
Remote Similarity 0.6034 NPC67056
Remote Similarity 0.6034 NPC179787
Remote Similarity 0.6034 NPC201380
Remote Similarity 0.6034 NPC230869
Remote Similarity 0.6034 NPC470111
Remote Similarity 0.6034 NPC293487
Remote Similarity 0.6034 NPC469811
Remote Similarity 0.6021 NPC474707
Remote Similarity 0.602 NPC473376
Remote Similarity 0.6014 NPC108339
Remote Similarity 0.6012 NPC159856
Remote Similarity 0.6012 NPC470266
Remote Similarity 0.601 NPC267811
Remote Similarity 0.6 NPC476013
Remote Similarity 0.6 NPC474986
Remote Similarity 0.6 NPC73767
Remote Similarity 0.6 NPC476522
Remote Similarity 0.6 NPC72956
Remote Similarity 0.6 NPC34508
Remote Similarity 0.599 NPC204565
Remote Similarity 0.5989 NPC325903
Remote Similarity 0.5989 NPC41333
Remote Similarity 0.5989 NPC151939
Remote Similarity 0.5988 NPC20144
Remote Similarity 0.5988 NPC476408
Remote Similarity 0.5981 NPC323244
Remote Similarity 0.5977 NPC63545
Remote Similarity 0.5972 NPC471320
Remote Similarity 0.5972 NPC471319
Remote Similarity 0.5968 NPC472586
Remote Similarity 0.5967 NPC16667
Remote Similarity 0.5965 NPC469779
Remote Similarity 0.5965 NPC469784
Remote Similarity 0.5965 NPC469783
Remote Similarity 0.5965 NPC469767
Remote Similarity 0.5965 NPC469780
Remote Similarity 0.5965 NPC469761
Remote Similarity 0.5965 NPC469768
Remote Similarity 0.596 NPC265576
Remote Similarity 0.596 NPC473640
Remote Similarity 0.5959 NPC173028
Remote Similarity 0.5959 NPC213629
Remote Similarity 0.5959 NPC65215
Remote Similarity 0.5957 NPC133261
Remote Similarity 0.5956 NPC478183
Remote Similarity 0.5954 NPC242556
Remote Similarity 0.5951 NPC113369
Remote Similarity 0.5946 NPC476686
Remote Similarity 0.5946 NPC105758
Remote Similarity 0.5946 NPC39092
Remote Similarity 0.5946 NPC476688
Remote Similarity 0.5944 NPC92796
Remote Similarity 0.5944 NPC135141
Remote Similarity 0.5944 NPC318065
Remote Similarity 0.5944 NPC206819
Remote Similarity 0.5943 NPC471957
Remote Similarity 0.5942 NPC54744
Remote Similarity 0.5936 NPC24594
Remote Similarity 0.5936 NPC121903
Remote Similarity 0.5936 NPC472122
Remote Similarity 0.5934 NPC476118

Drug Structure

External Identifiers

TTD   DNC001232; DCL001080; DCL000227
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   160355
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  354.22
ALogP  -2.2552
MLogP  2.78
XLogP  4.665
HDA  7
HBD  3
Rotatable Bonds  11
TPSA  86.83
RO5 Violation  0