NPASS drugs

Drug Information

Drug ID:	NPD7968
Drug Name:
Molecular Formula:	C35H48FN5O5S
Canonical SMILES:	NCC(=NC(=O)[C@@H](C(C)(C)C)N([C@H](C(CN(S(=O)(=O)c1cccc(c1)N)CC(C)C)O)Cc1ccccc1)Cc1cccc(c1)F)O
Standard InCHI:	InChI=1S/C35H48FN5O5S/c1-24(2)21-40(47(45,46)29-16-10-15-28(38)19-29)23-31(42)30(18-25-11-7-6-8-12-25)41(22-26-13-9-14-27(36)17-26)33(35(3,4)5)34(44)39-32(43)20-37/h6-17,19,24,30-31,33,42H,18,20-23,37-38H2,1-5H3,(H,39,43,44)/t30-,31?,33-/m0/s1
Standard InCHIKey:	BHPRDABYBCABNU-NCNGZOBXSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7968

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	126
0.1-0.2	941
0.2-0.3	5658
0.3-0.4	17311
0.4-0.5	4962
0.5-0.6	1681
0.6-0.7	210
0.7-0.8	1
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	0.716	NPC254798
Remote Similarity	0.6835	NPC71684
Remote Similarity	0.6816	NPC289776
Remote Similarity	0.6816	NPC191863
Remote Similarity	0.6816	NPC133470
Remote Similarity	0.6752	NPC470546
Remote Similarity	0.6748	NPC473322
Remote Similarity	0.6748	NPC111428
Remote Similarity	0.6731	NPC470544
Remote Similarity	0.6688	NPC470545
Remote Similarity	0.6687	NPC319766
Remote Similarity	0.6685	NPC189116
Remote Similarity	0.6648	NPC286551
Remote Similarity	0.6611	NPC471527
Remote Similarity	0.6608	NPC161069
Remote Similarity	0.6597	NPC307396
Remote Similarity	0.6575	NPC68650
Remote Similarity	0.6566	NPC255447
Remote Similarity	0.6556	NPC104345
Remote Similarity	0.6543	NPC46427
Remote Similarity	0.6534	NPC7817
Remote Similarity	0.6534	NPC475168
Remote Similarity	0.6529	NPC132636
Remote Similarity	0.6519	NPC473003
Remote Similarity	0.6503	NPC22746
Remote Similarity	0.6491	NPC476259
Remote Similarity	0.6481	NPC252878
Remote Similarity	0.6471	NPC127741
Remote Similarity	0.6464	NPC469898
Remote Similarity	0.6463	NPC101719
Remote Similarity	0.6461	NPC473341
Remote Similarity	0.6457	NPC138775
Remote Similarity	0.6448	NPC471052
Remote Similarity	0.6448	NPC471053
Remote Similarity	0.6448	NPC471051
Remote Similarity	0.6442	NPC6975
Remote Similarity	0.6437	NPC315266
Remote Similarity	0.6429	NPC276430
Remote Similarity	0.6425	NPC470902
Remote Similarity	0.642	NPC105717
Remote Similarity	0.642	NPC202521
Remote Similarity	0.6402	NPC222466
Remote Similarity	0.6395	NPC239762
Remote Similarity	0.6395	NPC163392
Remote Similarity	0.6391	NPC287401
Remote Similarity	0.6389	NPC469903
Remote Similarity	0.6369	NPC130309
Remote Similarity	0.6369	NPC122590
Remote Similarity	0.6369	NPC157311
Remote Similarity	0.6358	NPC476990
Remote Similarity	0.6358	NPC168113
Remote Similarity	0.6343	NPC209509
Remote Similarity	0.6339	NPC154478
Remote Similarity	0.6337	NPC287358
Remote Similarity	0.6331	NPC44805
Remote Similarity	0.6331	NPC194857
Remote Similarity	0.6331	NPC8761
Remote Similarity	0.6331	NPC32858
Remote Similarity	0.6324	NPC138293
Remote Similarity	0.6324	NPC113056
Remote Similarity	0.6322	NPC197682
Remote Similarity	0.6322	NPC176226
Remote Similarity	0.6316	NPC110602
Remote Similarity	0.6316	NPC31385
Remote Similarity	0.6316	NPC75726
Remote Similarity	0.6312	NPC239357
Remote Similarity	0.631	NPC300315
Remote Similarity	0.631	NPC469904
Remote Similarity	0.6308	NPC94752
Remote Similarity	0.6304	NPC472102
Remote Similarity	0.6304	NPC309531
Remote Similarity	0.6292	NPC212799
Remote Similarity	0.628	NPC471950
Remote Similarity	0.628	NPC471945
Remote Similarity	0.6263	NPC158277
Remote Similarity	0.6257	NPC141050
Remote Similarity	0.625	NPC469902
Remote Similarity	0.625	NPC471951
Remote Similarity	0.625	NPC314287
Remote Similarity	0.625	NPC322878
Remote Similarity	0.625	NPC471946
Remote Similarity	0.625	NPC469901
Remote Similarity	0.625	NPC5620
Remote Similarity	0.6243	NPC473002
Remote Similarity	0.6242	NPC35996
Remote Similarity	0.6237	NPC22883
Remote Similarity	0.6237	NPC210377
Remote Similarity	0.6237	NPC217804
Remote Similarity	0.6237	NPC5719
Remote Similarity	0.623	NPC84317
Remote Similarity	0.6229	NPC316202
Remote Similarity	0.6229	NPC468984
Remote Similarity	0.6228	NPC477937
Remote Similarity	0.6223	NPC473000
Remote Similarity	0.6215	NPC311330
Remote Similarity	0.6215	NPC472103
Remote Similarity	0.6202	NPC470491
Remote Similarity	0.6202	NPC475259
Remote Similarity	0.6201	NPC13470
Remote Similarity	0.6201	NPC2501
Remote Similarity	0.6196	NPC62104
Remote Similarity	0.6196	NPC1390
Remote Similarity	0.6193	NPC52748
Remote Similarity	0.619	NPC89923
Remote Similarity	0.619	NPC239990
Remote Similarity	0.619	NPC152850
Remote Similarity	0.619	NPC105114
Remote Similarity	0.619	NPC71933
Remote Similarity	0.6185	NPC471264
Remote Similarity	0.6185	NPC68865
Remote Similarity	0.6185	NPC471265
Remote Similarity	0.6181	NPC243716
Remote Similarity	0.6173	NPC254088
Remote Similarity	0.6172	NPC162860
Remote Similarity	0.6171	NPC269398
Remote Similarity	0.6171	NPC263493
Remote Similarity	0.6171	NPC469426
Remote Similarity	0.6171	NPC469427
Remote Similarity	0.617	NPC63040
Remote Similarity	0.6168	NPC474926
Remote Similarity	0.6165	NPC477179
Remote Similarity	0.6159	NPC45777
Remote Similarity	0.6159	NPC477061
Remote Similarity	0.6159	NPC200964
Remote Similarity	0.6154	NPC469666
Remote Similarity	0.6154	NPC161143
Remote Similarity	0.615	NPC63931
Remote Similarity	0.615	NPC223207
Remote Similarity	0.6146	NPC475506
Remote Similarity	0.614	NPC246079
Remote Similarity	0.6136	NPC139326
Remote Similarity	0.6136	NPC470301
Remote Similarity	0.6135	NPC477180
Remote Similarity	0.6135	NPC254850
Remote Similarity	0.6135	NPC477178
Remote Similarity	0.6135	NPC314992
Remote Similarity	0.6135	NPC477181
Remote Similarity	0.6133	NPC233702
Remote Similarity	0.6131	NPC136453
Remote Similarity	0.6126	NPC248670
Remote Similarity	0.6124	NPC262077
Remote Similarity	0.6124	NPC314114
Remote Similarity	0.6118	NPC200589
Remote Similarity	0.6117	NPC155143
Remote Similarity	0.6117	NPC471771
Remote Similarity	0.6117	NPC311357
Remote Similarity	0.6117	NPC304074
Remote Similarity	0.6117	NPC15068
Remote Similarity	0.6117	NPC290755
Remote Similarity	0.6114	NPC473001
Remote Similarity	0.6111	NPC129666
Remote Similarity	0.6111	NPC2265
Remote Similarity	0.6106	NPC477174
Remote Similarity	0.6106	NPC470490
Remote Similarity	0.6106	NPC477173
Remote Similarity	0.6102	NPC476978
Remote Similarity	0.6094	NPC469938
Remote Similarity	0.6094	NPC477462
Remote Similarity	0.6094	NPC326407
Remote Similarity	0.6094	NPC317725
Remote Similarity	0.6093	NPC281049
Remote Similarity	0.6087	NPC473460
Remote Similarity	0.6085	NPC75634
Remote Similarity	0.6082	NPC194671
Remote Similarity	0.6082	NPC269750
Remote Similarity	0.608	NPC243162
Remote Similarity	0.6077	NPC54420
Remote Similarity	0.6077	NPC470488
Remote Similarity	0.6071	NPC47667
Remote Similarity	0.6069	NPC248283
Remote Similarity	0.6067	NPC471680
Remote Similarity	0.6066	NPC475359
Remote Similarity	0.6066	NPC191817
Remote Similarity	0.6062	NPC469900
Remote Similarity	0.6062	NPC474584
Remote Similarity	0.6058	NPC473422
Remote Similarity	0.6057	NPC92784
Remote Similarity	0.6057	NPC476133
Remote Similarity	0.6057	NPC470884
Remote Similarity	0.6057	NPC98424
Remote Similarity	0.6057	NPC178662
Remote Similarity	0.6056	NPC264589
Remote Similarity	0.6056	NPC471820
Remote Similarity	0.6056	NPC471821
Remote Similarity	0.6054	NPC324850
Remote Similarity	0.605	NPC128582
Remote Similarity	0.6043	NPC73655
Remote Similarity	0.6037	NPC220698
Remote Similarity	0.6031	NPC14849
Remote Similarity	0.6028	NPC478157
Remote Similarity	0.6023	NPC307357
Remote Similarity	0.6023	NPC46098
Remote Similarity	0.6023	NPC268841
Remote Similarity	0.6022	NPC24617
Remote Similarity	0.6021	NPC472118
Remote Similarity	0.6019	NPC478158
Remote Similarity	0.6011	NPC472117
Remote Similarity	0.6011	NPC472101
Remote Similarity	0.6011	NPC472120
Remote Similarity	0.6011	NPC472121

Drug Structure

NPD7968 OpenBabel08211712032D 53 55 0 0 1 0 0 0 0 0999 V2000 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9641 4.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -0.0000 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 2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 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 6.0622 1.5000 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 1.7321 3.0000 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 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 6.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -1.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 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 1.0000 -0.0000 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 7.7942 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 24 1 0 0 0 0 3 35 1 0 0 0 0 4 35 1 0 0 0 0 5 35 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 25 2 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 2 0 0 0 0 15 28 1 0 0 0 0 16 29 2 0 0 0 0 17 26 2 0 0 0 0 17 27 1 0 0 0 0 18 25 1 0 0 0 0 19 28 2 0 0 0 0 19 29 1 0 0 0 0 20 32 1 0 0 0 0 20 37 1 0 0 0 0 21 24 1 0 0 0 0 21 40 1 0 0 0 0 22 26 1 0 0 0 0 22 41 1 0 0 0 0 23 31 1 0 0 0 0 23 40 1 0 0 0 0 27 36 1 0 0 0 0 28 38 1 0 0 0 0 29 47 1 0 0 0 0 30 18 1 1 0 0 0 30 31 1 0 0 0 0 30 41 1 0 0 0 0 31 42 1 0 0 0 0 32 39 2 3 0 0 0 32 43 1 0 0 0 0 33 34 1 6 0 0 0 33 35 1 0 0 0 0 33 41 1 0 0 0 0 34 39 1 0 0 0 0 34 44 2 0 0 0 0 37 48 1 0 0 0 0 37 49 1 0 0 0 0 38 50 1 0 0 0 0 38 51 1 0 0 0 0 40 47 1 0 0 0 0 42 52 1 0 0 0 0 43 53 1 0 0 0 0 45 47 2 0 0 0 0 46 47 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB005737
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3083536
ChEBI
CAS Number

Drug Properties

Molecular Weight	669.34
ALogP	-1.4884
MLogP	3.99
XLogP	6.869
HDA	10
HBD	4
Rotatable Bonds	27
TPSA	170.93
RO5 Violation	2