NPASS drugs

Drug Information

Drug ID:	NPD6825
Drug Name:	Relacatib
Molecular Formula:	C27H32N4O6S
Canonical SMILES:	CC(C[C@@H](C(=N[C@H]1CC[C@H](N(CC1=O)S(=O)(=O)c1ccccn1)C)O)N=C(c1cc2c(o1)cccc2)O)C
Standard InCHI:	InChI=1S/C27H32N4O6S/c1-17(2)14-21(30-27(34)24-15-19-8-4-5-9-23(19)37-24)26(33)29-20-12-11-18(3)31(16-22(20)32)38(35,36)25-10-6-7-13-28-25/h4-10,13,15,17-18,20-21H,11-12,14,16H2,1-3H3,(H,29,33)(H,30,34)/t18-,20+,21+/m1/s1
Standard InCHIKey:	BWYBBMQLUKXECQ-GIVPXCGWSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6825

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.

Range	Similarity Score Range
0-0.1	349
0.1-0.2	2131
0.2-0.3	9005
0.3-0.4	3794
0.4-0.5	12026
0.5-0.6	2970
0.6-0.7	608
0.7-0.8	7
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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	0.7194	NPC258048
Intermediate Similarity	0.7047	NPC53255
Intermediate Similarity	0.7047	NPC85879
Intermediate Similarity	0.704	NPC475533
Intermediate Similarity	0.702	NPC13603
Intermediate Similarity	0.7012	NPC475315
Intermediate Similarity	0.7012	NPC324619
Remote Similarity	0.698	NPC475301
Remote Similarity	0.698	NPC326930
Remote Similarity	0.6979	NPC236668
Remote Similarity	0.695	NPC328928
Remote Similarity	0.6949	NPC146976
Remote Similarity	0.6946	NPC54066
Remote Similarity	0.694	NPC193238
Remote Similarity	0.6939	NPC471004
Remote Similarity	0.688	NPC210296
Remote Similarity	0.688	NPC119134
Remote Similarity	0.6873	NPC473833
Remote Similarity	0.6862	NPC314270
Remote Similarity	0.6857	NPC24019
Remote Similarity	0.684	NPC477590
Remote Similarity	0.684	NPC477588
Remote Similarity	0.684	NPC477585
Remote Similarity	0.684	NPC477586
Remote Similarity	0.6825	NPC15406
Remote Similarity	0.6825	NPC75179
Remote Similarity	0.6818	NPC216612
Remote Similarity	0.6816	NPC246381
Remote Similarity	0.6811	NPC161801
Remote Similarity	0.6809	NPC472752
Remote Similarity	0.6809	NPC471015
Remote Similarity	0.6787	NPC108342
Remote Similarity	0.6783	NPC478045
Remote Similarity	0.676	NPC189903
Remote Similarity	0.676	NPC477587
Remote Similarity	0.676	NPC182907
Remote Similarity	0.676	NPC477589
Remote Similarity	0.6758	NPC165964
Remote Similarity	0.6756	NPC471978
Remote Similarity	0.6752	NPC472286
Remote Similarity	0.6752	NPC472287
Remote Similarity	0.6749	NPC210434
Remote Similarity	0.6742	NPC471979
Remote Similarity	0.6732	NPC77878
Remote Similarity	0.6732	NPC471013
Remote Similarity	0.6732	NPC183537
Remote Similarity	0.6732	NPC148896
Remote Similarity	0.6732	NPC180668
Remote Similarity	0.6721	NPC322482
Remote Similarity	0.6707	NPC22481
Remote Similarity	0.6696	NPC295158
Remote Similarity	0.6693	NPC10904
Remote Similarity	0.6693	NPC316224
Remote Similarity	0.668	NPC90875
Remote Similarity	0.6667	NPC102593
Remote Similarity	0.6667	NPC196718
Remote Similarity	0.6667	NPC166722
Remote Similarity	0.6667	NPC233334
Remote Similarity	0.6653	NPC278525
Remote Similarity	0.6641	NPC107123
Remote Similarity	0.6638	NPC210256
Remote Similarity	0.6626	NPC313804
Remote Similarity	0.6626	NPC315804
Remote Similarity	0.6623	NPC473814
Remote Similarity	0.6623	NPC78767
Remote Similarity	0.6609	NPC93390
Remote Similarity	0.6608	NPC44354
Remote Similarity	0.6602	NPC124313
Remote Similarity	0.6594	NPC56170
Remote Similarity	0.6588	NPC207283
Remote Similarity	0.6588	NPC84164
Remote Similarity	0.6584	NPC473822
Remote Similarity	0.6583	NPC111732
Remote Similarity	0.6573	NPC478078
Remote Similarity	0.6571	NPC477912
Remote Similarity	0.6569	NPC470020
Remote Similarity	0.6559	NPC233727
Remote Similarity	0.6559	NPC328154
Remote Similarity	0.6552	NPC74153
Remote Similarity	0.6549	NPC148889
Remote Similarity	0.6548	NPC182222
Remote Similarity	0.6545	NPC477911
Remote Similarity	0.6543	NPC473639
Remote Similarity	0.6543	NPC27041
Remote Similarity	0.6538	NPC137353
Remote Similarity	0.6537	NPC146724
Remote Similarity	0.6537	NPC78609
Remote Similarity	0.6532	NPC148860
Remote Similarity	0.6529	NPC228331
Remote Similarity	0.6527	NPC472435
Remote Similarity	0.6524	NPC127085
Remote Similarity	0.6524	NPC472284
Remote Similarity	0.6518	NPC122436
Remote Similarity	0.6515	NPC476467
Remote Similarity	0.6515	NPC129897
Remote Similarity	0.6515	NPC472436
Remote Similarity	0.6513	NPC53344
Remote Similarity	0.6509	NPC109922
Remote Similarity	0.6509	NPC314222
Remote Similarity	0.6509	NPC196449
Remote Similarity	0.6506	NPC146824
Remote Similarity	0.6506	NPC186351
Remote Similarity	0.6506	NPC475601
Remote Similarity	0.6502	NPC42678
Remote Similarity	0.6502	NPC207531
Remote Similarity	0.6502	NPC477910
Remote Similarity	0.6502	NPC477907
Remote Similarity	0.6502	NPC477909
Remote Similarity	0.65	NPC134637
Remote Similarity	0.6498	NPC124542
Remote Similarity	0.6498	NPC472259
Remote Similarity	0.6498	NPC59779
Remote Similarity	0.6498	NPC471177
Remote Similarity	0.6496	NPC15801
Remote Similarity	0.6496	NPC160127
Remote Similarity	0.6496	NPC50997
Remote Similarity	0.6494	NPC150698
Remote Similarity	0.6494	NPC96801
Remote Similarity	0.6494	NPC473821
Remote Similarity	0.6494	NPC473689
Remote Similarity	0.6494	NPC292416
Remote Similarity	0.649	NPC301368
Remote Similarity	0.649	NPC84815
Remote Similarity	0.649	NPC216428
Remote Similarity	0.6484	NPC41717
Remote Similarity	0.6483	NPC57398
Remote Similarity	0.6482	NPC475406
Remote Similarity	0.648	NPC475362
Remote Similarity	0.6479	NPC152620
Remote Similarity	0.6478	NPC114974
Remote Similarity	0.6478	NPC127720
Remote Similarity	0.6478	NPC127026
Remote Similarity	0.6475	NPC477908
Remote Similarity	0.6475	NPC206343
Remote Similarity	0.6475	NPC471016
Remote Similarity	0.6473	NPC146418
Remote Similarity	0.6468	NPC320324
Remote Similarity	0.6468	NPC319880
Remote Similarity	0.6468	NPC244839
Remote Similarity	0.6466	NPC215837
Remote Similarity	0.6466	NPC470018
Remote Similarity	0.6463	NPC128115
Remote Similarity	0.6461	NPC319128
Remote Similarity	0.6459	NPC72905
Remote Similarity	0.6458	NPC48042
Remote Similarity	0.6458	NPC304179
Remote Similarity	0.6458	NPC472550
Remote Similarity	0.6457	NPC38959
Remote Similarity	0.6457	NPC327904
Remote Similarity	0.6452	NPC57797
Remote Similarity	0.6452	NPC250807
Remote Similarity	0.6452	NPC471980
Remote Similarity	0.6449	NPC62367
Remote Similarity	0.6449	NPC319556
Remote Similarity	0.6446	NPC110182
Remote Similarity	0.6446	NPC292517
Remote Similarity	0.6445	NPC253482
Remote Similarity	0.6444	NPC156044
Remote Similarity	0.6443	NPC237702
Remote Similarity	0.6443	NPC238278
Remote Similarity	0.644	NPC228377
Remote Similarity	0.644	NPC122968
Remote Similarity	0.644	NPC328186
Remote Similarity	0.644	NPC477787
Remote Similarity	0.6439	NPC53534
Remote Similarity	0.6439	NPC318068
Remote Similarity	0.6438	NPC471178
Remote Similarity	0.6434	NPC475648
Remote Similarity	0.6434	NPC470306
Remote Similarity	0.6434	NPC142385
Remote Similarity	0.6431	NPC472061
Remote Similarity	0.6429	NPC201508
Remote Similarity	0.6429	NPC274291
Remote Similarity	0.6429	NPC477906
Remote Similarity	0.6429	NPC260434
Remote Similarity	0.6429	NPC165349
Remote Similarity	0.6429	NPC47059
Remote Similarity	0.6429	NPC264166
Remote Similarity	0.6429	NPC118832
Remote Similarity	0.6429	NPC329708
Remote Similarity	0.6429	NPC316841
Remote Similarity	0.6426	NPC97746
Remote Similarity	0.6426	NPC473850
Remote Similarity	0.6423	NPC168209
Remote Similarity	0.6423	NPC472555
Remote Similarity	0.6422	NPC289786
Remote Similarity	0.642	NPC317752
Remote Similarity	0.6417	NPC327769
Remote Similarity	0.6417	NPC63041
Remote Similarity	0.6417	NPC35208
Remote Similarity	0.6409	NPC472434
Remote Similarity	0.6408	NPC471014
Remote Similarity	0.6408	NPC475408
Remote Similarity	0.6408	NPC6981
Remote Similarity	0.6406	NPC101350
Remote Similarity	0.6405	NPC220337
Remote Similarity	0.6403	NPC469748
Remote Similarity	0.6402	NPC175602
Remote Similarity	0.6402	NPC317373
Remote Similarity	0.64	NPC164340

Drug Structure

NPD6825 OpenBabel08211710072D 40 43 0 0 1 0 0 0 0 0999 V2000 -4.6937 -2.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9665 -2.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8104 -1.6828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8174 -3.5751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3808 -2.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8202 -3.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9469 -1.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4088 -1.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1906 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9422 -1.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4265 -2.3189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4339 0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8674 -2.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4339 -0.9010 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3864 -2.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1906 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8431 -0.6266 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4088 1.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9497 -1.7731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3966 -1.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9179 0.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5703 -0.7561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0916 0.9339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6694 -1.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6313 2.0984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8188 0.8044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6451 0.2411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3380 -0.9821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.8935 1.8017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5460 0.6750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 13 1 0 0 0 0 8 19 2 0 0 0 0 9 23 2 0 0 0 0 10 25 2 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 12 20 1 0 0 0 0 13 28 2 0 0 0 0 14 17 1 0 0 0 0 15 19 1 0 0 0 0 15 24 2 0 0 0 0 16 22 1 0 0 0 0 16 31 1 0 0 0 0 18 3 1 6 0 0 0 18 31 1 0 0 0 0 19 23 1 0 0 0 0 20 22 1 0 0 0 0 20 29 1 6 0 0 0 21 14 1 6 0 0 0 21 26 1 0 0 0 0 21 30 1 0 0 0 0 22 32 2 0 0 0 0 23 37 1 0 0 0 0 24 27 1 0 0 0 0 24 37 1 0 0 0 0 25 28 1 0 0 0 0 25 38 1 0 0 0 0 26 29 2 3 0 0 0 26 33 1 0 0 0 0 27 30 2 3 0 0 0 27 34 1 0 0 0 0 31 38 1 0 0 0 0 33 39 1 0 0 0 0 34 40 1 0 0 0 0 35 38 2 0 0 0 0 36 38 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000214
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6918602
ChEBI
CAS Number

Drug Properties

Molecular Weight	540.20
ALogP	-1.7802
MLogP	3.22
XLogP	4.23
HDA	9
HBD	2
Rotatable Bonds	13
TPSA	154.04
RO5 Violation	0