Drug Information

Drug ID:  NPD7868
Drug Name:  
Molecular Formula:  C34H35ClN2O3S
Canonical SMILES:  Clc1ccc(cc1)Cn1c(CC(C(=O)O)(C)C)c(c2c1ccc(c2)OCc1ccc2c(n1)cccc2)SC(C)(C)C
Standard InCHI:  InChI=1S/C34H35ClN2O3S/c1-33(2,3)41-31-27-18-26(40-21-25-15-12-23-8-6-7-9-28(23)36-25)16-17-29(27)37(20-22-10-13-24(35)14-11-22)30(31)19-34(4,5)32(38)39/h6-18H,19-21H2,1-5H3,(H,38,39)
Standard InCHIKey:  NZOONKHCNQFYCI-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD7868

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 0.7609 NPC472098
Intermediate Similarity 0.7384 NPC472099
Intermediate Similarity 0.73 NPC96321
Intermediate Similarity 0.7273 NPC472111
Intermediate Similarity 0.7265 NPC329631
Intermediate Similarity 0.7224 NPC475720
Intermediate Similarity 0.7224 NPC474192
Intermediate Similarity 0.7216 NPC329982
Intermediate Similarity 0.7188 NPC478080
Intermediate Similarity 0.7167 NPC132642
Intermediate Similarity 0.7149 NPC471304
Intermediate Similarity 0.7114 NPC476999
Intermediate Similarity 0.7112 NPC475774
Intermediate Similarity 0.7097 NPC39370
Intermediate Similarity 0.7092 NPC477066
Intermediate Similarity 0.7089 NPC94157
Intermediate Similarity 0.7085 NPC473186
Intermediate Similarity 0.7071 NPC469928
Intermediate Similarity 0.7063 NPC478081
Intermediate Similarity 0.7063 NPC473540
Intermediate Similarity 0.7056 NPC323198
Intermediate Similarity 0.7052 NPC475816
Intermediate Similarity 0.704 NPC476995
Intermediate Similarity 0.7021 NPC53344
Intermediate Similarity 0.702 NPC17437
Intermediate Similarity 0.7017 NPC264176
Remote Similarity 0.6996 NPC477067
Remote Similarity 0.6996 NPC478082
Remote Similarity 0.6976 NPC475253
Remote Similarity 0.6968 NPC211997
Remote Similarity 0.6966 NPC223427
Remote Similarity 0.6964 NPC311906
Remote Similarity 0.6962 NPC469589
Remote Similarity 0.6949 NPC321428
Remote Similarity 0.6949 NPC193238
Remote Similarity 0.6942 NPC473041
Remote Similarity 0.6926 NPC60621
Remote Similarity 0.6923 NPC134586
Remote Similarity 0.6923 NPC473185
Remote Similarity 0.692 NPC82548
Remote Similarity 0.6917 NPC476287
Remote Similarity 0.6908 NPC300114
Remote Similarity 0.6907 NPC475841
Remote Similarity 0.6907 NPC474145
Remote Similarity 0.6905 NPC15801
Remote Similarity 0.6895 NPC476997
Remote Similarity 0.6894 NPC476098
Remote Similarity 0.6867 NPC476998
Remote Similarity 0.6867 NPC476996
Remote Similarity 0.6864 NPC165349
Remote Similarity 0.6864 NPC47059
Remote Similarity 0.6864 NPC118832
Remote Similarity 0.6864 NPC329708
Remote Similarity 0.6864 NPC264166
Remote Similarity 0.6864 NPC274291
Remote Similarity 0.6862 NPC290689
Remote Similarity 0.686 NPC148183
Remote Similarity 0.686 NPC152768
Remote Similarity 0.6857 NPC280799
Remote Similarity 0.6846 NPC151781
Remote Similarity 0.6846 NPC74562
Remote Similarity 0.6846 NPC316181
Remote Similarity 0.6835 NPC300156
Remote Similarity 0.6827 NPC476994
Remote Similarity 0.6816 NPC128115
Remote Similarity 0.6809 NPC81939
Remote Similarity 0.6803 NPC184408
Remote Similarity 0.6798 NPC66083
Remote Similarity 0.6797 NPC475190
Remote Similarity 0.6792 NPC470020
Remote Similarity 0.6787 NPC157931
Remote Similarity 0.6786 NPC473105
Remote Similarity 0.6783 NPC475666
Remote Similarity 0.678 NPC129897
Remote Similarity 0.6778 NPC470931
Remote Similarity 0.6768 NPC318068
Remote Similarity 0.6767 NPC276517
Remote Similarity 0.6766 NPC329793
Remote Similarity 0.6763 NPC208284
Remote Similarity 0.6761 NPC280272
Remote Similarity 0.6756 NPC168486
Remote Similarity 0.6756 NPC222592
Remote Similarity 0.6752 NPC102008
Remote Similarity 0.6749 NPC16066
Remote Similarity 0.6748 NPC477533
Remote Similarity 0.6745 NPC474183
Remote Similarity 0.6738 NPC251090
Remote Similarity 0.6724 NPC307963
Remote Similarity 0.6723 NPC280714
Remote Similarity 0.6722 NPC5145
Remote Similarity 0.6721 NPC330009
Remote Similarity 0.672 NPC478078
Remote Similarity 0.6708 NPC39500
Remote Similarity 0.6708 NPC478074
Remote Similarity 0.6707 NPC473449
Remote Similarity 0.6707 NPC21638
Remote Similarity 0.6706 NPC474688
Remote Similarity 0.6706 NPC285343
Remote Similarity 0.6706 NPC473183
Remote Similarity 0.6706 NPC177056
Remote Similarity 0.6705 NPC478083
Remote Similarity 0.6696 NPC176127
Remote Similarity 0.6695 NPC176538
Remote Similarity 0.6695 NPC45190
Remote Similarity 0.6693 NPC24802
Remote Similarity 0.6693 NPC475844
Remote Similarity 0.6692 NPC161801
Remote Similarity 0.6691 NPC227824
Remote Similarity 0.6681 NPC194040
Remote Similarity 0.668 NPC49547
Remote Similarity 0.668 NPC24370
Remote Similarity 0.668 NPC208522
Remote Similarity 0.668 NPC41679
Remote Similarity 0.668 NPC470018
Remote Similarity 0.668 NPC319232
Remote Similarity 0.6679 NPC237901
Remote Similarity 0.6679 NPC195788
Remote Similarity 0.6667 NPC303658
Remote Similarity 0.6667 NPC471593
Remote Similarity 0.6667 NPC283152
Remote Similarity 0.6667 NPC295228
Remote Similarity 0.6667 NPC472435
Remote Similarity 0.6654 NPC472436
Remote Similarity 0.6653 NPC285558
Remote Similarity 0.6653 NPC128823
Remote Similarity 0.6653 NPC74969
Remote Similarity 0.6653 NPC74575
Remote Similarity 0.6652 NPC230403
Remote Similarity 0.6641 NPC184680
Remote Similarity 0.664 NPC260434
Remote Similarity 0.664 NPC477531
Remote Similarity 0.664 NPC315062
Remote Similarity 0.664 NPC473179
Remote Similarity 0.6639 NPC287208
Remote Similarity 0.6639 NPC469592
Remote Similarity 0.6639 NPC471080
Remote Similarity 0.6638 NPC92111
Remote Similarity 0.6637 NPC158129
Remote Similarity 0.6627 NPC316411
Remote Similarity 0.6627 NPC33949
Remote Similarity 0.6627 NPC274640
Remote Similarity 0.6627 NPC473184
Remote Similarity 0.6627 NPC252251
Remote Similarity 0.6627 NPC144452
Remote Similarity 0.6627 NPC253580
Remote Similarity 0.6624 NPC213308
Remote Similarity 0.6624 NPC289299
Remote Similarity 0.6624 NPC315491
Remote Similarity 0.6624 NPC45459
Remote Similarity 0.6624 NPC57994
Remote Similarity 0.6624 NPC249040
Remote Similarity 0.6624 NPC11017
Remote Similarity 0.6616 NPC316110
Remote Similarity 0.6616 NPC133609
Remote Similarity 0.6616 NPC56271
Remote Similarity 0.6616 NPC315893
Remote Similarity 0.6616 NPC313587
Remote Similarity 0.6615 NPC470785
Remote Similarity 0.6614 NPC469554
Remote Similarity 0.6611 NPC245816
Remote Similarity 0.6611 NPC476138
Remote Similarity 0.6611 NPC162484
Remote Similarity 0.6606 NPC478011
Remote Similarity 0.6606 NPC471303
Remote Similarity 0.6606 NPC478012
Remote Similarity 0.6601 NPC209174
Remote Similarity 0.66 NPC205372
Remote Similarity 0.6599 NPC131885
Remote Similarity 0.6598 NPC313189
Remote Similarity 0.6598 NPC26679
Remote Similarity 0.6597 NPC470586
Remote Similarity 0.6596 NPC116701
Remote Similarity 0.6595 NPC76748
Remote Similarity 0.6594 NPC320394
Remote Similarity 0.6593 NPC314056
Remote Similarity 0.6592 NPC284685
Remote Similarity 0.659 NPC469734
Remote Similarity 0.6588 NPC323752
Remote Similarity 0.6588 NPC220852
Remote Similarity 0.6587 NPC118559
Remote Similarity 0.6587 NPC124920
Remote Similarity 0.6587 NPC304307
Remote Similarity 0.6587 NPC34580
Remote Similarity 0.6587 NPC470126
Remote Similarity 0.6586 NPC477532
Remote Similarity 0.6584 NPC199667
Remote Similarity 0.6584 NPC269367
Remote Similarity 0.6583 NPC260909
Remote Similarity 0.6583 NPC475070
Remote Similarity 0.6582 NPC476582
Remote Similarity 0.6582 NPC476578
Remote Similarity 0.6582 NPC314176
Remote Similarity 0.6582 NPC4071
Remote Similarity 0.6581 NPC279401
Remote Similarity 0.6581 NPC79293
Remote Similarity 0.658 NPC21425
Remote Similarity 0.6578 NPC312872
Remote Similarity 0.6575 NPC267853
Remote Similarity 0.6574 NPC9482
Remote Similarity 0.6573 NPC213530

Drug Structure

External Identifiers

TTD   DCL000307
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   60923
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  586.21
ALogP  3.2464
MLogP  4.43
XLogP  9.18
HDA  4
HBD  1
Rotatable Bonds  17
TPSA  89.65
RO5 Violation  1