Drug Information

Drug ID:  NPD6872
Drug Name:  
Molecular Formula:  C27H36N2O2
Canonical SMILES:  CCCCC/C(=CC=CC(=N[C@@H](CCCc1cccnc1)C)O)/c1ccc(cc1)OC
Standard InCHI:  InChI=1S/C27H36N2O2/c1-4-5-6-13-24(25-16-18-26(31-3)19-17-25)14-8-15-27(30)29-22(2)10-7-11-23-12-9-20-28-21-23/h8-9,12,14-22H,4-7,10-11,13H2,1-3H3,(H,29,30)/b15-8+,24-14+/t22-/m1/s1
Standard InCHIKey:  HLCHRSFXEXAMLU-YDQNRGGDSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD6872

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 0.8519 NPC124542
High Similarity 0.8519 NPC59779
High Similarity 0.8519 NPC177404
High Similarity 0.8519 NPC471177
Intermediate Similarity 0.8415 NPC471178
Intermediate Similarity 0.8295 NPC195268
Intermediate Similarity 0.8295 NPC133140
Intermediate Similarity 0.8148 NPC26872
Intermediate Similarity 0.8133 NPC473057
Intermediate Similarity 0.8098 NPC329708
Intermediate Similarity 0.8098 NPC118832
Intermediate Similarity 0.8098 NPC47059
Intermediate Similarity 0.8098 NPC165349
Intermediate Similarity 0.8098 NPC274291
Intermediate Similarity 0.8098 NPC264166
Intermediate Similarity 0.805 NPC471323
Intermediate Similarity 0.8045 NPC289786
Intermediate Similarity 0.8011 NPC224928
Intermediate Similarity 0.8 NPC26850
Intermediate Similarity 0.8 NPC14651
Intermediate Similarity 0.8 NPC121658
Intermediate Similarity 0.7989 NPC470474
Intermediate Similarity 0.7956 NPC473053
Intermediate Similarity 0.7944 NPC307963
Intermediate Similarity 0.7941 NPC476518
Intermediate Similarity 0.7931 NPC222592
Intermediate Similarity 0.7931 NPC168486
Intermediate Similarity 0.7923 NPC476582
Intermediate Similarity 0.7923 NPC476578
Intermediate Similarity 0.7923 NPC4071
Intermediate Similarity 0.7907 NPC312872
Intermediate Similarity 0.7886 NPC266551
Intermediate Similarity 0.7886 NPC219963
Intermediate Similarity 0.7886 NPC161887
Intermediate Similarity 0.788 NPC477019
Intermediate Similarity 0.7849 NPC475774
Intermediate Similarity 0.7826 NPC287437
Intermediate Similarity 0.7824 NPC108469
Intermediate Similarity 0.7816 NPC283152
Intermediate Similarity 0.7814 NPC267928
Intermediate Similarity 0.7807 NPC476581
Intermediate Similarity 0.7807 NPC16452
Intermediate Similarity 0.7807 NPC36229
Intermediate Similarity 0.7807 NPC285558
Intermediate Similarity 0.7801 NPC202605
Intermediate Similarity 0.7801 NPC112206
Intermediate Similarity 0.7789 NPC290689
Intermediate Similarity 0.7778 NPC76748
Intermediate Similarity 0.7746 NPC111624
Intermediate Similarity 0.7742 NPC232727
Intermediate Similarity 0.7735 NPC92111
Intermediate Similarity 0.7722 NPC296527
Intermediate Similarity 0.7706 NPC97367
Intermediate Similarity 0.7697 NPC62069
Intermediate Similarity 0.7688 NPC234197
Intermediate Similarity 0.7688 NPC315957
Intermediate Similarity 0.7672 NPC323345
Intermediate Similarity 0.7672 NPC470164
Intermediate Similarity 0.7668 NPC266931
Intermediate Similarity 0.7663 NPC251090
Intermediate Similarity 0.7662 NPC471311
Intermediate Similarity 0.7662 NPC471313
Intermediate Similarity 0.7647 NPC31930
Intermediate Similarity 0.7644 NPC469589
Intermediate Similarity 0.7632 NPC313189
Intermediate Similarity 0.7632 NPC193238
Intermediate Similarity 0.763 NPC314940
Intermediate Similarity 0.763 NPC473764
Intermediate Similarity 0.7602 NPC118511
Intermediate Similarity 0.7594 NPC176538
Intermediate Similarity 0.7594 NPC19872
Intermediate Similarity 0.7588 NPC25899
Intermediate Similarity 0.7581 NPC127085
Intermediate Similarity 0.758 NPC256893
Intermediate Similarity 0.7563 NPC193267
Intermediate Similarity 0.7563 NPC213530
Intermediate Similarity 0.7557 NPC288943
Intermediate Similarity 0.7556 NPC20249
Intermediate Similarity 0.7552 NPC174758
Intermediate Similarity 0.7526 NPC202768
Intermediate Similarity 0.7526 NPC296482
Intermediate Similarity 0.7526 NPC251160
Intermediate Similarity 0.7526 NPC53069
Intermediate Similarity 0.7526 NPC210256
Intermediate Similarity 0.7514 NPC204385
Intermediate Similarity 0.7513 NPC123976
Intermediate Similarity 0.7513 NPC470020
Intermediate Similarity 0.7513 NPC11464
Intermediate Similarity 0.7513 NPC167860
Intermediate Similarity 0.7513 NPC473822
Intermediate Similarity 0.75 NPC280964
Intermediate Similarity 0.75 NPC324149
Intermediate Similarity 0.75 NPC114335
Intermediate Similarity 0.75 NPC141915
Intermediate Similarity 0.75 NPC99666
Intermediate Similarity 0.7487 NPC236668
Intermediate Similarity 0.7486 NPC3715
Intermediate Similarity 0.7486 NPC206201
Intermediate Similarity 0.7474 NPC245816
Intermediate Similarity 0.7474 NPC476138
Intermediate Similarity 0.7473 NPC206251
Intermediate Similarity 0.7473 NPC13880
Intermediate Similarity 0.7473 NPC74382
Intermediate Similarity 0.7459 NPC226202
Intermediate Similarity 0.7458 NPC203754
Intermediate Similarity 0.7458 NPC150048
Intermediate Similarity 0.7451 NPC201508
Intermediate Similarity 0.745 NPC122463
Intermediate Similarity 0.7449 NPC146976
Intermediate Similarity 0.7448 NPC135549
Intermediate Similarity 0.7442 NPC48192
Intermediate Similarity 0.7437 NPC174049
Intermediate Similarity 0.7436 NPC212125
Intermediate Similarity 0.7436 NPC316981
Intermediate Similarity 0.7424 NPC173080
Intermediate Similarity 0.7414 NPC98187
Intermediate Similarity 0.7409 NPC82548
Intermediate Similarity 0.7409 NPC287208
Intermediate Similarity 0.7409 NPC475910
Intermediate Similarity 0.7407 NPC329747
Intermediate Similarity 0.7403 NPC84478
Intermediate Similarity 0.7396 NPC472111
Intermediate Similarity 0.7386 NPC252590
Intermediate Similarity 0.7385 NPC208284
Intermediate Similarity 0.7379 NPC96584
Intermediate Similarity 0.7379 NPC255800
Intermediate Similarity 0.7377 NPC46580
Intermediate Similarity 0.7377 NPC66083
Intermediate Similarity 0.7371 NPC174672
Intermediate Similarity 0.7366 NPC329541
Intermediate Similarity 0.7363 NPC42591
Intermediate Similarity 0.7363 NPC314002
Intermediate Similarity 0.7358 NPC324611
Intermediate Similarity 0.7347 NPC171409
Intermediate Similarity 0.7347 NPC96405
Intermediate Similarity 0.7333 NPC271792
Intermediate Similarity 0.7326 NPC84508
Intermediate Similarity 0.7323 NPC274982
Intermediate Similarity 0.7323 NPC170114
Intermediate Similarity 0.7322 NPC171171
Intermediate Similarity 0.7313 NPC310118
Intermediate Similarity 0.7313 NPC60621
Intermediate Similarity 0.731 NPC471080
Intermediate Similarity 0.731 NPC469592
Intermediate Similarity 0.731 NPC162530
Intermediate Similarity 0.7308 NPC151489
Intermediate Similarity 0.7308 NPC295228
Intermediate Similarity 0.7308 NPC204717
Intermediate Similarity 0.7305 NPC161292
Intermediate Similarity 0.7299 NPC263439
Intermediate Similarity 0.7292 NPC223427
Intermediate Similarity 0.729 NPC290094
Intermediate Similarity 0.7273 NPC470549
Intermediate Similarity 0.7273 NPC44161
Intermediate Similarity 0.7273 NPC60553
Intermediate Similarity 0.7268 NPC295158
Intermediate Similarity 0.7259 NPC26679
Intermediate Similarity 0.7258 NPC469390
Intermediate Similarity 0.7254 NPC470500
Intermediate Similarity 0.7253 NPC176127
Intermediate Similarity 0.7253 NPC220765
Intermediate Similarity 0.725 NPC204446
Intermediate Similarity 0.725 NPC314270
Intermediate Similarity 0.7249 NPC243834
Intermediate Similarity 0.7249 NPC70956
Intermediate Similarity 0.7245 NPC188420
Intermediate Similarity 0.7243 NPC224327
Intermediate Similarity 0.7243 NPC44354
Intermediate Similarity 0.7239 NPC471312
Intermediate Similarity 0.7236 NPC470799
Intermediate Similarity 0.7236 NPC8022
Intermediate Similarity 0.7231 NPC476465
Intermediate Similarity 0.7228 NPC61350
Intermediate Similarity 0.7225 NPC121772
Intermediate Similarity 0.7225 NPC329793
Intermediate Similarity 0.7222 NPC271215
Intermediate Similarity 0.7222 NPC96890
Intermediate Similarity 0.7222 NPC149471
Intermediate Similarity 0.7219 NPC56170
Intermediate Similarity 0.7215 NPC165370
Intermediate Similarity 0.7215 NPC306397
Intermediate Similarity 0.7213 NPC320394
Intermediate Similarity 0.7208 NPC242923
Intermediate Similarity 0.7204 NPC134079
Intermediate Similarity 0.7202 NPC220523
Intermediate Similarity 0.72 NPC311276
Intermediate Similarity 0.72 NPC473513
Intermediate Similarity 0.7194 NPC185782
Intermediate Similarity 0.7182 NPC472168
Intermediate Similarity 0.7178 NPC29702
Intermediate Similarity 0.7178 NPC54066
Intermediate Similarity 0.7173 NPC18487
Intermediate Similarity 0.7172 NPC264176
Intermediate Similarity 0.717 NPC89490
Intermediate Similarity 0.7167 NPC134586
Intermediate Similarity 0.7165 NPC475070
Intermediate Similarity 0.7164 NPC469594
Intermediate Similarity 0.7152 NPC280853
Intermediate Similarity 0.7152 NPC202957
Intermediate Similarity 0.7152 NPC169625

Drug Structure

External Identifiers

TTD   DNC011869
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   6439060
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  420.28
ALogP  -0.8752
MLogP  3.99
XLogP  8.019
HDA  3
HBD  1
Rotatable Bonds  17
TPSA  54.71
RO5 Violation  2