Drug Information

Drug ID:  NPD6316
Drug Name:  
Molecular Formula:  C25H31F3N4O2
Canonical SMILES:  CN(CCN=C(NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(ccc1N[C@H]2c1ccccc1)C(F)(F)F)O)C
Standard InCHI:  InChI=1S/C25H31F3N4O2/c1-32(2)13-12-29-24(33)30-15-18-9-10-19-22(16-6-4-3-5-7-16)31-21-11-8-17(25(26,27)28)14-20(21)23(19)34-18/h3-8,11,14,18-19,22-23,31H,9-10,12-13,15H2,1-2H3,(H2,29,30,33)/t18-,19+,22+,23+/m1/s1
Standard InCHIKey:  MARIUIDCPUZLKZ-FUKQBSRTSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD6316

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 0.7572 NPC85651
Remote Similarity 0.6961 NPC472114
Remote Similarity 0.6961 NPC472115
Remote Similarity 0.6879 NPC264589
Remote Similarity 0.6825 NPC256288
Remote Similarity 0.6789 NPC2933
Remote Similarity 0.6763 NPC472103
Remote Similarity 0.6754 NPC259626
Remote Similarity 0.6737 NPC472109
Remote Similarity 0.6737 NPC472110
Remote Similarity 0.6731 NPC471197
Remote Similarity 0.6719 NPC473615
Remote Similarity 0.6707 NPC476687
Remote Similarity 0.6707 NPC476689
Remote Similarity 0.6707 NPC476685
Remote Similarity 0.6699 NPC471198
Remote Similarity 0.6699 NPC248601
Remote Similarity 0.6684 NPC229484
Remote Similarity 0.6684 NPC475097
Remote Similarity 0.6667 NPC477157
Remote Similarity 0.6667 NPC477156
Remote Similarity 0.6667 NPC285192
Remote Similarity 0.6649 NPC472108
Remote Similarity 0.6649 NPC292675
Remote Similarity 0.6649 NPC139291
Remote Similarity 0.6646 NPC325013
Remote Similarity 0.6629 NPC475763
Remote Similarity 0.6629 NPC116519
Remote Similarity 0.6614 NPC211997
Remote Similarity 0.6612 NPC176983
Remote Similarity 0.6591 NPC472100
Remote Similarity 0.6562 NPC159963
Remote Similarity 0.6561 NPC134586
Remote Similarity 0.6548 NPC79213
Remote Similarity 0.6537 NPC478075
Remote Similarity 0.6537 NPC472538
Remote Similarity 0.6529 NPC184437
Remote Similarity 0.6513 NPC181928
Remote Similarity 0.6512 NPC98371
Remote Similarity 0.6512 NPC313884
Remote Similarity 0.6508 NPC329688
Remote Similarity 0.6508 NPC189812
Remote Similarity 0.6503 NPC475915
Remote Similarity 0.6497 NPC25401
Remote Similarity 0.6492 NPC218594
Remote Similarity 0.6492 NPC99043
Remote Similarity 0.6488 NPC225400
Remote Similarity 0.6485 NPC25897
Remote Similarity 0.6484 NPC315257
Remote Similarity 0.648 NPC318086
Remote Similarity 0.6477 NPC470317
Remote Similarity 0.6477 NPC477159
Remote Similarity 0.6477 NPC19679
Remote Similarity 0.6474 NPC24777
Remote Similarity 0.6474 NPC203202
Remote Similarity 0.6474 NPC473432
Remote Similarity 0.6474 NPC472122
Remote Similarity 0.6474 NPC264482
Remote Similarity 0.6474 NPC24594
Remote Similarity 0.6471 NPC317430
Remote Similarity 0.6467 NPC248117
Remote Similarity 0.6464 NPC471132
Remote Similarity 0.6461 NPC254798
Remote Similarity 0.6456 NPC470786
Remote Similarity 0.6456 NPC471155
Remote Similarity 0.6455 NPC472123
Remote Similarity 0.6455 NPC214626
Remote Similarity 0.6455 NPC251212
Remote Similarity 0.6455 NPC139085
Remote Similarity 0.6448 NPC61013
Remote Similarity 0.6447 NPC473298
Remote Similarity 0.644 NPC285941
Remote Similarity 0.6436 NPC469915
Remote Similarity 0.6429 NPC469592
Remote Similarity 0.6429 NPC14994
Remote Similarity 0.6429 NPC21425
Remote Similarity 0.6429 NPC471080
Remote Similarity 0.6425 NPC270241
Remote Similarity 0.6425 NPC475910
Remote Similarity 0.6422 NPC52801
Remote Similarity 0.6418 NPC90967
Remote Similarity 0.6418 NPC472542
Remote Similarity 0.6418 NPC472541
Remote Similarity 0.6415 NPC15384
Remote Similarity 0.6415 NPC244425
Remote Similarity 0.6413 NPC193410
Remote Similarity 0.641 NPC49184
Remote Similarity 0.641 NPC473189
Remote Similarity 0.6408 NPC472111
Remote Similarity 0.6406 NPC321211
Remote Similarity 0.6404 NPC249040
Remote Similarity 0.6402 NPC85482
Remote Similarity 0.64 NPC230313
Remote Similarity 0.6393 NPC29285
Remote Similarity 0.6393 NPC172937
Remote Similarity 0.6393 NPC94167
Remote Similarity 0.6391 NPC226662
Remote Similarity 0.6387 NPC320147
Remote Similarity 0.6379 NPC319645
Remote Similarity 0.6378 NPC276674
Remote Similarity 0.6378 NPC472102
Remote Similarity 0.6378 NPC474058
Remote Similarity 0.6378 NPC309531
Remote Similarity 0.6378 NPC33902
Remote Similarity 0.6373 NPC187827
Remote Similarity 0.6373 NPC472330
Remote Similarity 0.6373 NPC472105
Remote Similarity 0.6373 NPC472329
Remote Similarity 0.6368 NPC245916
Remote Similarity 0.6368 NPC473880
Remote Similarity 0.6368 NPC472539
Remote Similarity 0.6368 NPC470787
Remote Similarity 0.6368 NPC472540
Remote Similarity 0.6364 NPC474059
Remote Similarity 0.6364 NPC95783
Remote Similarity 0.6364 NPC22689
Remote Similarity 0.6364 NPC105055
Remote Similarity 0.6355 NPC32200
Remote Similarity 0.6354 NPC186669
Remote Similarity 0.6354 NPC326575
Remote Similarity 0.6349 NPC472118
Remote Similarity 0.6344 NPC99632
Remote Similarity 0.6344 NPC282339
Remote Similarity 0.6344 NPC472121
Remote Similarity 0.6344 NPC286871
Remote Similarity 0.6343 NPC243162
Remote Similarity 0.6333 NPC242000
Remote Similarity 0.633 NPC278887
Remote Similarity 0.6328 NPC308197
Remote Similarity 0.6327 NPC476095
Remote Similarity 0.6324 NPC329747
Remote Similarity 0.6321 NPC6974
Remote Similarity 0.6321 NPC133261
Remote Similarity 0.6318 NPC34717
Remote Similarity 0.6316 NPC477160
Remote Similarity 0.6313 NPC477998
Remote Similarity 0.631 NPC189116
Remote Similarity 0.631 NPC250476
Remote Similarity 0.631 NPC113056
Remote Similarity 0.631 NPC138293
Remote Similarity 0.631 NPC476118
Remote Similarity 0.6308 NPC469594
Remote Similarity 0.6302 NPC471743
Remote Similarity 0.6302 NPC203754
Remote Similarity 0.6302 NPC150048
Remote Similarity 0.6302 NPC56618
Remote Similarity 0.6302 NPC476441
Remote Similarity 0.6296 NPC223595
Remote Similarity 0.6296 NPC224970
Remote Similarity 0.6296 NPC167724
Remote Similarity 0.6292 NPC311330
Remote Similarity 0.629 NPC320064
Remote Similarity 0.629 NPC68650
Remote Similarity 0.629 NPC477158
Remote Similarity 0.6286 NPC126066
Remote Similarity 0.6283 NPC476425
Remote Similarity 0.6283 NPC34508
Remote Similarity 0.6283 NPC285622
Remote Similarity 0.6281 NPC469501
Remote Similarity 0.6281 NPC469470
Remote Similarity 0.6281 NPC313293
Remote Similarity 0.6277 NPC475420
Remote Similarity 0.6277 NPC70172
Remote Similarity 0.6277 NPC472106
Remote Similarity 0.6276 NPC97584
Remote Similarity 0.6276 NPC471742
Remote Similarity 0.627 NPC123241
Remote Similarity 0.627 NPC469428
Remote Similarity 0.6263 NPC285841
Remote Similarity 0.6257 NPC470824
Remote Similarity 0.6257 NPC293458
Remote Similarity 0.6257 NPC231382
Remote Similarity 0.6256 NPC190461
Remote Similarity 0.6244 NPC67904
Remote Similarity 0.6244 NPC329793
Remote Similarity 0.6244 NPC138830
Remote Similarity 0.6244 NPC52262
Remote Similarity 0.6244 NPC473007
Remote Similarity 0.6244 NPC322621
Remote Similarity 0.6238 NPC469589
Remote Similarity 0.6237 NPC471122
Remote Similarity 0.6237 NPC232340
Remote Similarity 0.6237 NPC36495
Remote Similarity 0.6232 NPC477179
Remote Similarity 0.6231 NPC320088
Remote Similarity 0.623 NPC158129
Remote Similarity 0.6229 NPC287358
Remote Similarity 0.6215 NPC251936
Remote Similarity 0.6214 NPC232600
Remote Similarity 0.6213 NPC252794
Remote Similarity 0.6211 NPC470971
Remote Similarity 0.6211 NPC469462
Remote Similarity 0.6211 NPC33507
Remote Similarity 0.6209 NPC475422
Remote Similarity 0.6207 NPC303214
Remote Similarity 0.6202 NPC477181
Remote Similarity 0.6202 NPC477180
Remote Similarity 0.6202 NPC477178
Remote Similarity 0.6202 NPC254850
Remote Similarity 0.62 NPC471196

Drug Structure

External Identifiers

TTD   DNC010606
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   23634407
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  476.24
ALogP  -0.0122
MLogP  3.22
XLogP  5.989
HDA  6
HBD  3
Rotatable Bonds  14
TPSA  69.12
RO5 Violation  1