NPASS drugs

Drug Information

Drug ID:	NPD7967
Drug Name:	BMS-605339
Molecular Formula:	C35H47N5O9S
Canonical SMILES:	COc1ccc2c(c1)ccnc2O[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)(C)C)N=C(OC(C)(C)C)O)C(=N[C@@]1(C[C@H]1C=C)C(=NS(=O)(=O)C1CC1)O)O
Standard InCHI:	InChI=1S/C35H47N5O9S/c1-9-21-18-35(21,31(43)39-50(45,46)24-11-12-24)38-28(41)26-17-23(48-29-25-13-10-22(47-8)16-20(25)14-15-36-29)19-40(26)30(42)27(33(2,3)4)37-32(44)49-34(5,6)7/h9-10,13-16,21,23-24,26-27H,1,11-12,17-19H2,2-8H3,(H,37,44)(H,38,41)(H,39,43)/t21-,23-,26+,27-,35-/m1/s1
Standard InCHIKey:	IYWRCNFZPNEADN-CXODAYGWSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7967

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	322
0.1-0.2	1560
0.2-0.3	7579
0.3-0.4	6156
0.4-0.5	11565
0.5-0.6	2858
0.6-0.7	838
0.7-0.8	12
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	0.7298	NPC75179
Intermediate Similarity	0.7185	NPC315804
Intermediate Similarity	0.7185	NPC313804
Intermediate Similarity	0.7149	NPC24370
Intermediate Similarity	0.7149	NPC319232
Intermediate Similarity	0.7149	NPC99891
Intermediate Similarity	0.7063	NPC472434
Intermediate Similarity	0.7045	NPC323752
Intermediate Similarity	0.7043	NPC472435
Intermediate Similarity	0.7027	NPC472436
Intermediate Similarity	0.7004	NPC289786
Intermediate Similarity	0.7004	NPC314176
Remote Similarity	0.6966	NPC478011
Remote Similarity	0.6957	NPC127085
Remote Similarity	0.6943	NPC473053
Remote Similarity	0.6936	NPC316403
Remote Similarity	0.6936	NPC475835
Remote Similarity	0.6932	NPC315467
Remote Similarity	0.6929	NPC180668
Remote Similarity	0.6929	NPC471013
Remote Similarity	0.6929	NPC148896
Remote Similarity	0.6923	NPC118832
Remote Similarity	0.6923	NPC210256
Remote Similarity	0.6923	NPC165349
Remote Similarity	0.6923	NPC47059
Remote Similarity	0.6923	NPC329708
Remote Similarity	0.6923	NPC264166
Remote Similarity	0.6923	NPC274291
Remote Similarity	0.6908	NPC220852
Remote Similarity	0.6902	NPC475533
Remote Similarity	0.6894	NPC472111
Remote Similarity	0.688	NPC478013
Remote Similarity	0.6875	NPC324619
Remote Similarity	0.6875	NPC475315
Remote Similarity	0.6855	NPC326363
Remote Similarity	0.684	NPC478012
Remote Similarity	0.684	NPC255800
Remote Similarity	0.684	NPC96584
Remote Similarity	0.6838	NPC311357
Remote Similarity	0.6827	NPC201508
Remote Similarity	0.6825	NPC285343
Remote Similarity	0.6824	NPC477019
Remote Similarity	0.6822	NPC10904
Remote Similarity	0.682	NPC254700
Remote Similarity	0.6803	NPC54066
Remote Similarity	0.6798	NPC474183
Remote Similarity	0.6782	NPC326930
Remote Similarity	0.6782	NPC85879
Remote Similarity	0.6782	NPC53255
Remote Similarity	0.6782	NPC475301
Remote Similarity	0.6779	NPC478009
Remote Similarity	0.6778	NPC290689
Remote Similarity	0.6777	NPC288349
Remote Similarity	0.6774	NPC186351
Remote Similarity	0.6769	NPC153400
Remote Similarity	0.6767	NPC314056
Remote Similarity	0.6767	NPC224928
Remote Similarity	0.6762	NPC17565
Remote Similarity	0.6756	NPC13603
Remote Similarity	0.6749	NPC162812
Remote Similarity	0.6749	NPC6981
Remote Similarity	0.6746	NPC325976
Remote Similarity	0.6743	NPC471015
Remote Similarity	0.6739	NPC195268
Remote Similarity	0.6739	NPC133140
Remote Similarity	0.6738	NPC477527
Remote Similarity	0.6736	NPC469589
Remote Similarity	0.6736	NPC174758
Remote Similarity	0.6733	NPC321592
Remote Similarity	0.6733	NPC54803
Remote Similarity	0.6732	NPC470785
Remote Similarity	0.6731	NPC133609
Remote Similarity	0.6723	NPC313189
Remote Similarity	0.6722	NPC472553
Remote Similarity	0.6722	NPC53069
Remote Similarity	0.6722	NPC296482
Remote Similarity	0.6722	NPC202768
Remote Similarity	0.6721	NPC65277
Remote Similarity	0.6721	NPC144779
Remote Similarity	0.6721	NPC303658
Remote Similarity	0.6721	NPC294579
Remote Similarity	0.6721	NPC473822
Remote Similarity	0.6708	NPC470306
Remote Similarity	0.6706	NPC475816
Remote Similarity	0.6696	NPC473763
Remote Similarity	0.6696	NPC117244
Remote Similarity	0.6695	NPC82548
Remote Similarity	0.6694	NPC301368
Remote Similarity	0.6694	NPC472555
Remote Similarity	0.6694	NPC84815
Remote Similarity	0.6693	NPC316224
Remote Similarity	0.6693	NPC28945
Remote Similarity	0.6693	NPC476999
Remote Similarity	0.6693	NPC184680
Remote Similarity	0.6692	NPC477630
Remote Similarity	0.6692	NPC477635
Remote Similarity	0.6692	NPC328928
Remote Similarity	0.6681	NPC474145
Remote Similarity	0.6681	NPC475841
Remote Similarity	0.668	NPC471014
Remote Similarity	0.668	NPC477911
Remote Similarity	0.668	NPC475408
Remote Similarity	0.668	NPC170751
Remote Similarity	0.668	NPC471016
Remote Similarity	0.6679	NPC473833
Remote Similarity	0.6679	NPC314882
Remote Similarity	0.6667	NPC475774
Remote Similarity	0.6667	NPC470784
Remote Similarity	0.6667	NPC471448
Remote Similarity	0.6654	NPC478010
Remote Similarity	0.6653	NPC26679
Remote Similarity	0.6653	NPC223409
Remote Similarity	0.6653	NPC251160
Remote Similarity	0.6653	NPC469594
Remote Similarity	0.6653	NPC62367
Remote Similarity	0.6653	NPC95240
Remote Similarity	0.6653	NPC472098
Remote Similarity	0.6641	NPC477588
Remote Similarity	0.6641	NPC477590
Remote Similarity	0.6641	NPC189079
Remote Similarity	0.6641	NPC477585
Remote Similarity	0.6641	NPC477586
Remote Similarity	0.664	NPC124920
Remote Similarity	0.664	NPC118559
Remote Similarity	0.664	NPC34580
Remote Similarity	0.664	NPC304307
Remote Similarity	0.664	NPC477912
Remote Similarity	0.664	NPC244536
Remote Similarity	0.6639	NPC477910
Remote Similarity	0.6639	NPC30570
Remote Similarity	0.6629	NPC471978
Remote Similarity	0.6628	NPC477806
Remote Similarity	0.6628	NPC477805
Remote Similarity	0.6628	NPC477796
Remote Similarity	0.6628	NPC477795
Remote Similarity	0.6627	NPC476995
Remote Similarity	0.6627	NPC125597
Remote Similarity	0.6626	NPC216428
Remote Similarity	0.6626	NPC476287
Remote Similarity	0.6625	NPC287208
Remote Similarity	0.6623	NPC477526
Remote Similarity	0.6615	NPC81175
Remote Similarity	0.6614	NPC100547
Remote Similarity	0.6613	NPC127720
Remote Similarity	0.6613	NPC127026
Remote Similarity	0.6612	NPC477908
Remote Similarity	0.6612	NPC206343
Remote Similarity	0.661	NPC234197
Remote Similarity	0.6609	NPC59827
Remote Similarity	0.6609	NPC184933
Remote Similarity	0.6601	NPC474192
Remote Similarity	0.6601	NPC475720
Remote Similarity	0.6601	NPC471004
Remote Similarity	0.66	NPC148860
Remote Similarity	0.6599	NPC128115
Remote Similarity	0.6598	NPC319128
Remote Similarity	0.6598	NPC304179
Remote Similarity	0.6598	NPC4421
Remote Similarity	0.6598	NPC48042
Remote Similarity	0.6598	NPC472550
Remote Similarity	0.6588	NPC272549
Remote Similarity	0.6587	NPC476996
Remote Similarity	0.6587	NPC322135
Remote Similarity	0.6587	NPC469792
Remote Similarity	0.6587	NPC476998
Remote Similarity	0.6586	NPC471980
Remote Similarity	0.6586	NPC76565
Remote Similarity	0.6586	NPC250807
Remote Similarity	0.6586	NPC57797
Remote Similarity	0.6585	NPC281049
Remote Similarity	0.6584	NPC112206
Remote Similarity	0.6584	NPC476467
Remote Similarity	0.6584	NPC264176
Remote Similarity	0.6584	NPC202605
Remote Similarity	0.6584	NPC96405
Remote Similarity	0.6584	NPC292517
Remote Similarity	0.6584	NPC171409
Remote Similarity	0.6583	NPC135549
Remote Similarity	0.6579	NPC478006
Remote Similarity	0.6575	NPC323198
Remote Similarity	0.6575	NPC473105
Remote Similarity	0.6574	NPC476110
Remote Similarity	0.6574	NPC122968
Remote Similarity	0.6574	NPC87152
Remote Similarity	0.6574	NPC261251
Remote Similarity	0.6574	NPC475600
Remote Similarity	0.6574	NPC285411
Remote Similarity	0.6574	NPC110151
Remote Similarity	0.6574	NPC14116
Remote Similarity	0.6574	NPC328186
Remote Similarity	0.6574	NPC475631
Remote Similarity	0.6574	NPC228377
Remote Similarity	0.6574	NPC477787
Remote Similarity	0.6573	NPC310118
Remote Similarity	0.6573	NPC60621
Remote Similarity	0.6571	NPC42678
Remote Similarity	0.6571	NPC470799
Remote Similarity	0.6571	NPC477907
Remote Similarity	0.6571	NPC274982
Remote Similarity	0.6571	NPC477909

Drug Structure

NPD7967 OpenBabel08211712032D 53 57 0 0 1 0 0 0 0 0999 V2000 -3.2071 -1.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0832 2.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0836 2.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4872 4.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2011 5.8024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6767 4.9227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2287 6.7740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1239 -2.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -1.0658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5648 -2.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9999 -1.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8611 0.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2962 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9940 -1.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3054 1.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4659 0.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6405 2.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4290 -0.3219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7588 -0.0999 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.5619 -2.0489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3050 1.1749 0.0000 C 0 0 2 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 -7.4320 -0.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0231 2.1622 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7559 4.2024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0811 2.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8670 0.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8762 3.7268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9321 5.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6076 3.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2007 5.7744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 0.8660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2991 1.3283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7838 5.2020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3195 1.8496 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 -4.8482 2.7272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9006 3.4813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0245 4.2508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9601 6.7256 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 1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1268 -2.8740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8700 0.3498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0524 5.2504 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 -1.9585 3.8168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1083 7.2496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 33 1 0 0 0 0 3 33 1 0 0 0 0 4 33 1 0 0 0 0 5 34 1 0 0 0 0 6 34 1 0 0 0 0 7 34 1 0 0 0 0 8 47 1 0 0 0 0 9 21 1 0 0 0 0 10 13 1 0 0 0 0 10 22 2 0 0 0 0 11 12 1 0 0 0 0 11 24 1 0 0 0 0 12 24 1 0 0 0 0 13 25 2 0 0 0 0 14 15 2 0 0 0 0 14 20 1 0 0 0 0 15 36 1 0 0 0 0 16 20 2 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 17 26 1 0 0 0 0 18 21 1 0 0 0 0 18 35 1 0 0 0 0 19 23 1 0 0 0 0 19 40 1 0 0 0 0 20 25 1 0 0 0 0 21 35 1 6 0 0 0 22 47 1 0 0 0 0 23 48 1 1 0 0 0 24 50 1 0 0 0 0 25 29 1 0 0 0 0 26 28 1 6 0 0 0 26 40 1 0 0 0 0 27 30 1 6 0 0 0 27 33 1 0 0 0 0 27 37 1 0 0 0 0 28 38 2 3 0 0 0 28 41 1 0 0 0 0 29 36 2 0 0 0 0 29 48 1 0 0 0 0 30 40 1 0 0 0 0 30 42 2 0 0 0 0 31 39 2 3 0 0 0 31 43 1 0 0 0 0 32 37 2 3 0 0 0 32 44 1 0 0 0 0 32 49 1 0 0 0 0 34 49 1 0 0 0 0 35 31 1 6 0 0 0 35 38 1 0 0 0 0 39 50 1 0 0 0 0 41 51 1 0 0 0 0 43 52 1 0 0 0 0 44 53 1 0 0 0 0 45 50 2 0 0 0 0 46 50 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012523
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	713.31
ALogP	-0.1048
MLogP	3.66
XLogP	4.586
HDA	12
HBD	3
Rotatable Bonds	25
TPSA	201.18
RO5 Violation	2