Drug Information

Drug ID:  NPD7414
Drug Name:  
Molecular Formula:  C30H29N3O3
Canonical SMILES:  COc1ccc(cc1)CC(=NCc1ccccc1c1ccccc1C(=NCCc1cccnc1)O)O
Standard InCHI:  InChI=1S/C30H29N3O3/c1-36-25-14-12-22(13-15-25)19-29(34)33-21-24-8-2-3-9-26(24)27-10-4-5-11-28(27)30(35)32-18-16-23-7-6-17-31-20-23/h2-15,17,20H,16,18-19,21H2,1H3,(H,32,35)(H,33,34)
Standard InCHIKey:  CHDSRMIDIQABTP-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD7414

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 0.8596 NPC133140
High Similarity 0.8596 NPC195268
Intermediate Similarity 0.8352 NPC473053
Intermediate Similarity 0.8315 NPC476582
Intermediate Similarity 0.8315 NPC4071
Intermediate Similarity 0.8315 NPC476578
Intermediate Similarity 0.8272 NPC202605
Intermediate Similarity 0.8272 NPC112206
Intermediate Similarity 0.8263 NPC290689
Intermediate Similarity 0.8191 NPC36229
Intermediate Similarity 0.8191 NPC476581
Intermediate Similarity 0.8191 NPC16452
Intermediate Similarity 0.8187 NPC141915
Intermediate Similarity 0.8187 NPC114335
Intermediate Similarity 0.8187 NPC280964
Intermediate Similarity 0.8172 NPC477019
Intermediate Similarity 0.8118 NPC287437
Intermediate Similarity 0.8108 NPC224928
Intermediate Similarity 0.8095 NPC47059
Intermediate Similarity 0.8095 NPC329708
Intermediate Similarity 0.8095 NPC118832
Intermediate Similarity 0.8095 NPC165349
Intermediate Similarity 0.8095 NPC285558
Intermediate Similarity 0.8095 NPC274291
Intermediate Similarity 0.8095 NPC264166
Intermediate Similarity 0.8081 NPC471178
Intermediate Similarity 0.807 NPC124542
Intermediate Similarity 0.807 NPC59779
Intermediate Similarity 0.807 NPC177404
Intermediate Similarity 0.807 NPC471177
Intermediate Similarity 0.8043 NPC289786
Intermediate Similarity 0.8032 NPC31930
Intermediate Similarity 0.8023 NPC473057
Intermediate Similarity 0.801 NPC313189
Intermediate Similarity 0.799 NPC251160
Intermediate Similarity 0.799 NPC122463
Intermediate Similarity 0.7979 NPC470020
Intermediate Similarity 0.7979 NPC234197
Intermediate Similarity 0.7958 NPC470164
Intermediate Similarity 0.7958 NPC323345
Intermediate Similarity 0.7947 NPC475774
Intermediate Similarity 0.7929 NPC213530
Intermediate Similarity 0.7929 NPC193267
Intermediate Similarity 0.7919 NPC97367
Intermediate Similarity 0.791 NPC312872
Intermediate Similarity 0.7897 NPC53069
Intermediate Similarity 0.7897 NPC202768
Intermediate Similarity 0.7897 NPC296482
Intermediate Similarity 0.7895 NPC26850
Intermediate Similarity 0.7892 NPC201508
Intermediate Similarity 0.7889 NPC470474
Intermediate Similarity 0.7889 NPC174049
Intermediate Similarity 0.7879 NPC204446
Intermediate Similarity 0.7879 NPC473822
Intermediate Similarity 0.7833 NPC271792
Intermediate Similarity 0.7824 NPC135549
Intermediate Similarity 0.7816 NPC96584
Intermediate Similarity 0.7816 NPC255800
Intermediate Similarity 0.7795 NPC188420
Intermediate Similarity 0.7795 NPC167860
Intermediate Similarity 0.7795 NPC123976
Intermediate Similarity 0.7766 NPC266931
Intermediate Similarity 0.7766 NPC271215
Intermediate Similarity 0.7766 NPC149471
Intermediate Similarity 0.7766 NPC236668
Intermediate Similarity 0.7755 NPC208284
Intermediate Similarity 0.7754 NPC329541
Intermediate Similarity 0.7754 NPC307963
Intermediate Similarity 0.7727 NPC146976
Intermediate Similarity 0.7727 NPC108469
Intermediate Similarity 0.7723 NPC118121
Intermediate Similarity 0.772 NPC137929
Intermediate Similarity 0.772 NPC164374
Intermediate Similarity 0.7719 NPC26872
Intermediate Similarity 0.7716 NPC171409
Intermediate Similarity 0.7716 NPC96405
Intermediate Similarity 0.7701 NPC324149
Intermediate Similarity 0.7656 NPC232727
Intermediate Similarity 0.7656 NPC295228
Intermediate Similarity 0.7638 NPC235076
Intermediate Similarity 0.7632 NPC267928
Intermediate Similarity 0.7614 NPC11464
Intermediate Similarity 0.7612 NPC100079
Intermediate Similarity 0.7612 NPC23614
Intermediate Similarity 0.7612 NPC173080
Intermediate Similarity 0.7606 NPC99666
Intermediate Similarity 0.7594 NPC3715
Intermediate Similarity 0.7594 NPC76748
Intermediate Similarity 0.7579 NPC251090
Intermediate Similarity 0.7577 NPC469440
Intermediate Similarity 0.7577 NPC223427
Intermediate Similarity 0.7563 NPC174758
Intermediate Similarity 0.7553 NPC92111
Intermediate Similarity 0.7551 NPC193238
Intermediate Similarity 0.7549 NPC210434
Intermediate Similarity 0.7541 NPC168486
Intermediate Similarity 0.7541 NPC222592
Intermediate Similarity 0.754 NPC296527
Intermediate Similarity 0.7538 NPC470500
Intermediate Similarity 0.7527 NPC283152
Intermediate Similarity 0.7527 NPC204385
Intermediate Similarity 0.7524 NPC470018
Intermediate Similarity 0.7515 NPC471323
Intermediate Similarity 0.7513 NPC176538
Intermediate Similarity 0.7513 NPC471448
Intermediate Similarity 0.75 NPC266551
Intermediate Similarity 0.75 NPC14651
Intermediate Similarity 0.75 NPC161887
Intermediate Similarity 0.75 NPC206201
Intermediate Similarity 0.75 NPC121658
Intermediate Similarity 0.75 NPC219963
Intermediate Similarity 0.7488 NPC46451
Intermediate Similarity 0.7488 NPC208522
Intermediate Similarity 0.7488 NPC74575
Intermediate Similarity 0.7475 NPC469589
Intermediate Similarity 0.7473 NPC203754
Intermediate Similarity 0.7473 NPC150048
Intermediate Similarity 0.746 NPC469390
Intermediate Similarity 0.7444 NPC476518
Intermediate Similarity 0.7444 NPC314940
Intermediate Similarity 0.7444 NPC473764
Intermediate Similarity 0.7433 NPC61350
Intermediate Similarity 0.743 NPC98187
Intermediate Similarity 0.7429 NPC49547
Intermediate Similarity 0.7426 NPC170114
Intermediate Similarity 0.7424 NPC470931
Intermediate Similarity 0.7424 NPC82548
Intermediate Similarity 0.7423 NPC19872
Intermediate Similarity 0.7419 NPC62069
Intermediate Similarity 0.7416 NPC24019
Intermediate Similarity 0.7413 NPC162530
Intermediate Similarity 0.7411 NPC472111
Intermediate Similarity 0.7398 NPC245816
Intermediate Similarity 0.7398 NPC476138
Intermediate Similarity 0.7379 NPC216612
Intermediate Similarity 0.7379 NPC280272
Intermediate Similarity 0.7377 NPC288943
Intermediate Similarity 0.7376 NPC470549
Intermediate Similarity 0.7363 NPC316981
Intermediate Similarity 0.736 NPC475070
Intermediate Similarity 0.736 NPC210256
Intermediate Similarity 0.7358 NPC70956
Intermediate Similarity 0.7358 NPC243834
Intermediate Similarity 0.7354 NPC44354
Intermediate Similarity 0.7344 NPC146724
Intermediate Similarity 0.7343 NPC322482
Intermediate Similarity 0.734 NPC274982
Intermediate Similarity 0.7337 NPC477111
Intermediate Similarity 0.7337 NPC287208
Intermediate Similarity 0.7337 NPC475910
Intermediate Similarity 0.7336 NPC11408
Intermediate Similarity 0.7333 NPC315957
Intermediate Similarity 0.7333 NPC329747
Intermediate Similarity 0.733 NPC310118
Intermediate Similarity 0.733 NPC60621
Intermediate Similarity 0.732 NPC127085
Intermediate Similarity 0.7318 NPC118511
Intermediate Similarity 0.7317 NPC17565
Intermediate Similarity 0.7304 NPC473513
Intermediate Similarity 0.7302 NPC66083
Intermediate Similarity 0.7302 NPC46580
Intermediate Similarity 0.73 NPC174672
Intermediate Similarity 0.7287 NPC314002
Intermediate Similarity 0.7281 NPC15406
Intermediate Similarity 0.7269 NPC217554
Intermediate Similarity 0.7269 NPC210296
Intermediate Similarity 0.7268 NPC111624
Intermediate Similarity 0.7264 NPC5145
Intermediate Similarity 0.7255 NPC470799
Intermediate Similarity 0.7255 NPC8022
Intermediate Similarity 0.7251 NPC469792
Intermediate Similarity 0.7251 NPC278525
Intermediate Similarity 0.7249 NPC171171
Intermediate Similarity 0.7243 NPC470017
Intermediate Similarity 0.7241 NPC471080
Intermediate Similarity 0.7241 NPC469592
Intermediate Similarity 0.724 NPC56170
Intermediate Similarity 0.7239 NPC471313
Intermediate Similarity 0.7239 NPC471311
Intermediate Similarity 0.7234 NPC204717
Intermediate Similarity 0.7234 NPC84478
Intermediate Similarity 0.723 NPC22481
Intermediate Similarity 0.7222 NPC53144
Intermediate Similarity 0.7216 NPC13880
Intermediate Similarity 0.7213 NPC252590
Intermediate Similarity 0.7209 NPC470022
Intermediate Similarity 0.7207 NPC25899
Intermediate Similarity 0.7204 NPC246381
Intermediate Similarity 0.7204 NPC476997
Intermediate Similarity 0.72 NPC193777
Intermediate Similarity 0.7198 NPC132642
Intermediate Similarity 0.7196 NPC90875
Intermediate Similarity 0.7196 NPC42591
Intermediate Similarity 0.7192 NPC26679
Intermediate Similarity 0.719 NPC214980
Intermediate Similarity 0.7183 NPC233334
Intermediate Similarity 0.7182 NPC477975
Intermediate Similarity 0.7181 NPC220765
Intermediate Similarity 0.7179 NPC77555
Intermediate Similarity 0.7178 NPC199667

Drug Structure

External Identifiers

TTD   DCL000445
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   9811357
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  479.22
ALogP  -0.3498
MLogP  4.1
XLogP  7.976
HDA  5
HBD  2
Rotatable Bonds  13
TPSA  87.3
RO5 Violation  1