NPASS drugs

Drug Information

Drug ID:	NPD3608
Drug Name:
Molecular Formula:	C19H26N2O4S
Canonical SMILES:	SC(C(=N[C@H]1CCCC(N(C1=O)CC(=O)O)(C)C)O)Cc1ccccc1
Standard InCHI:	InChI=1S/C19H26N2O4S/c1-19(2)10-6-9-14(18(25)21(19)12-16(22)23)20-17(24)15(26)11-13-7-4-3-5-8-13/h3-5,7-8,14-15,26H,6,9-12H2,1-2H3,(H,20,24)(H,22,23)/t14-,15?/m0/s1
Standard InCHIKey:	YRSVDSQRGBYVIY-MLCCFXAWSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3608

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	77
0.1-0.2	583
0.2-0.3	3317
0.3-0.4	14447
0.4-0.5	10533
0.5-0.6	1463
0.6-0.7	344
0.7-0.8	118
0.8-0.85	8
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	0.8211	NPC276949
Intermediate Similarity	0.8211	NPC35850
Intermediate Similarity	0.8154	NPC101719
Intermediate Similarity	0.8095	NPC470545
Intermediate Similarity	0.8077	NPC222466
Intermediate Similarity	0.8031	NPC470546
Intermediate Similarity	0.8016	NPC470544
Intermediate Similarity	0.8	NPC33742
Intermediate Similarity	0.791	NPC300315
Intermediate Similarity	0.7907	NPC200964
Intermediate Similarity	0.7874	NPC239357
Intermediate Similarity	0.7857	NPC468984
Intermediate Similarity	0.7846	NPC71684
Intermediate Similarity	0.7836	NPC473322
Intermediate Similarity	0.7832	NPC105717
Intermediate Similarity	0.7786	NPC269398
Intermediate Similarity	0.7786	NPC263493
Intermediate Similarity	0.777	NPC132636
Intermediate Similarity	0.7746	NPC322878
Intermediate Similarity	0.7734	NPC14672
Intermediate Similarity	0.7734	NPC315276
Intermediate Similarity	0.7734	NPC285926
Intermediate Similarity	0.773	NPC161069
Intermediate Similarity	0.773	NPC139326
Intermediate Similarity	0.7727	NPC6975
Intermediate Similarity	0.7704	NPC111428
Intermediate Similarity	0.7622	NPC5620
Intermediate Similarity	0.7619	NPC286551
Intermediate Similarity	0.7591	NPC255447
Intermediate Similarity	0.7583	NPC12730
Intermediate Similarity	0.7576	NPC202521
Intermediate Similarity	0.7571	NPC68865
Intermediate Similarity	0.7571	NPC127741
Intermediate Similarity	0.7559	NPC474584
Intermediate Similarity	0.7552	NPC476978
Intermediate Similarity	0.7537	NPC22746
Intermediate Similarity	0.7518	NPC470884
Intermediate Similarity	0.7518	NPC178662
Intermediate Similarity	0.7518	NPC476133
Intermediate Similarity	0.7518	NPC92784
Intermediate Similarity	0.7518	NPC89489
Intermediate Similarity	0.7518	NPC98424
Intermediate Similarity	0.7517	NPC329761
Intermediate Similarity	0.7517	NPC225648
Intermediate Similarity	0.7517	NPC138775
Intermediate Similarity	0.75	NPC476990
Intermediate Similarity	0.75	NPC319766
Intermediate Similarity	0.75	NPC322598
Intermediate Similarity	0.75	NPC209509
Intermediate Similarity	0.7483	NPC197682
Intermediate Similarity	0.7465	NPC476259
Intermediate Similarity	0.7465	NPC163392
Intermediate Similarity	0.7465	NPC239762
Intermediate Similarity	0.7464	NPC130309
Intermediate Similarity	0.7447	NPC471265
Intermediate Similarity	0.7447	NPC471264
Intermediate Similarity	0.7429	NPC248283
Intermediate Similarity	0.7415	NPC2501
Intermediate Similarity	0.7415	NPC13470
Intermediate Similarity	0.7415	NPC129666
Intermediate Similarity	0.7413	NPC168113
Intermediate Similarity	0.741	NPC246079
Intermediate Similarity	0.7402	NPC319579
Intermediate Similarity	0.7398	NPC164859
Intermediate Similarity	0.7397	NPC135121
Intermediate Similarity	0.7397	NPC145113
Intermediate Similarity	0.7391	NPC200589
Intermediate Similarity	0.7388	NPC252878
Intermediate Similarity	0.7361	NPC176226
Intermediate Similarity	0.736	NPC327481
Intermediate Similarity	0.7348	NPC310467
Intermediate Similarity	0.7344	NPC329011
Intermediate Similarity	0.7343	NPC46098
Intermediate Similarity	0.7343	NPC268841
Intermediate Similarity	0.7343	NPC307357
Intermediate Similarity	0.7333	NPC46427
Intermediate Similarity	0.7333	NPC474082
Intermediate Similarity	0.7333	NPC175726
Intermediate Similarity	0.731	NPC315283
Intermediate Similarity	0.731	NPC314388
Intermediate Similarity	0.731	NPC52748
Intermediate Similarity	0.7299	NPC477937
Intermediate Similarity	0.7292	NPC469426
Intermediate Similarity	0.7292	NPC469427
Intermediate Similarity	0.728	NPC67043
Intermediate Similarity	0.7273	NPC169328
Intermediate Similarity	0.7267	NPC122590
Intermediate Similarity	0.726	NPC477217
Intermediate Similarity	0.726	NPC313867
Intermediate Similarity	0.726	NPC316008
Intermediate Similarity	0.726	NPC201244
Intermediate Similarity	0.726	NPC315266
Intermediate Similarity	0.726	NPC471680
Intermediate Similarity	0.7252	NPC197470
Intermediate Similarity	0.7239	NPC302169
Intermediate Similarity	0.723	NPC240848
Intermediate Similarity	0.7218	NPC220698
Intermediate Similarity	0.7211	NPC314358
Intermediate Similarity	0.7211	NPC262077
Intermediate Similarity	0.72	NPC162104
Intermediate Similarity	0.7194	NPC469666
Intermediate Similarity	0.7181	NPC283783
Intermediate Similarity	0.7143	NPC473418
Intermediate Similarity	0.7114	NPC471821
Intermediate Similarity	0.7114	NPC471820
Intermediate Similarity	0.7113	NPC287401
Intermediate Similarity	0.7111	NPC27833
Intermediate Similarity	0.7111	NPC478016
Intermediate Similarity	0.7111	NPC478015
Intermediate Similarity	0.7111	NPC478014
Intermediate Similarity	0.7087	NPC45033
Intermediate Similarity	0.7081	NPC318930
Intermediate Similarity	0.7081	NPC317362
Intermediate Similarity	0.7078	NPC197743
Intermediate Similarity	0.7078	NPC297145
Intermediate Similarity	0.7059	NPC473580
Intermediate Similarity	0.7059	NPC469903
Intermediate Similarity	0.705	NPC136453
Intermediate Similarity	0.7047	NPC311658
Intermediate Similarity	0.7015	NPC254088
Intermediate Similarity	0.7008	NPC476198
Intermediate Similarity	0.7	NPC71933
Intermediate Similarity	0.7	NPC152850
Intermediate Similarity	0.7	NPC89923
Intermediate Similarity	0.7	NPC239990
Intermediate Similarity	0.7	NPC105114
Remote Similarity	0.6985	NPC190663
Remote Similarity	0.6985	NPC80150
Remote Similarity	0.698	NPC81026
Remote Similarity	0.6975	NPC326407
Remote Similarity	0.6975	NPC317725
Remote Similarity	0.6963	NPC314992
Remote Similarity	0.6963	NPC237420
Remote Similarity	0.6957	NPC35996
Remote Similarity	0.6933	NPC16188
Remote Similarity	0.6928	NPC473341
Remote Similarity	0.6923	NPC325479
Remote Similarity	0.6918	NPC242159
Remote Similarity	0.6918	NPC313694
Remote Similarity	0.6913	NPC266741
Remote Similarity	0.6911	NPC25565
Remote Similarity	0.6908	NPC324081
Remote Similarity	0.6899	NPC471051
Remote Similarity	0.6899	NPC471052
Remote Similarity	0.6899	NPC471053
Remote Similarity	0.6897	NPC314835
Remote Similarity	0.6892	NPC77905
Remote Similarity	0.6891	NPC325441
Remote Similarity	0.6884	NPC160493
Remote Similarity	0.6883	NPC39431
Remote Similarity	0.6879	NPC475544
Remote Similarity	0.6879	NPC469902
Remote Similarity	0.6879	NPC469243
Remote Similarity	0.6863	NPC233702
Remote Similarity	0.6857	NPC47667
Remote Similarity	0.6857	NPC4974
Remote Similarity	0.6855	NPC475439
Remote Similarity	0.6855	NPC473501
Remote Similarity	0.6855	NPC122493
Remote Similarity	0.6855	NPC10781
Remote Similarity	0.6855	NPC293628
Remote Similarity	0.6855	NPC324569
Remote Similarity	0.6853	NPC157311
Remote Similarity	0.685	NPC471317
Remote Similarity	0.6849	NPC43755
Remote Similarity	0.6828	NPC141050
Remote Similarity	0.6815	NPC2265
Remote Similarity	0.6807	NPC153554
Remote Similarity	0.6806	NPC257390
Remote Similarity	0.6806	NPC8761
Remote Similarity	0.6806	NPC44805
Remote Similarity	0.6797	NPC7817
Remote Similarity	0.6797	NPC475168
Remote Similarity	0.6777	NPC258627
Remote Similarity	0.6772	NPC471527
Remote Similarity	0.6753	NPC300443
Remote Similarity	0.675	NPC223207
Remote Similarity	0.675	NPC63931
Remote Similarity	0.6728	NPC315388
Remote Similarity	0.6711	NPC83790
Remote Similarity	0.6711	NPC128237
Remote Similarity	0.671	NPC202198
Remote Similarity	0.6709	NPC319320
Remote Similarity	0.6709	NPC1390
Remote Similarity	0.6709	NPC62104
Remote Similarity	0.6709	NPC287757
Remote Similarity	0.6708	NPC304074
Remote Similarity	0.6708	NPC471771
Remote Similarity	0.6708	NPC290755
Remote Similarity	0.6694	NPC303045
Remote Similarity	0.6694	NPC161972
Remote Similarity	0.669	NPC246913
Remote Similarity	0.6667	NPC473502
Remote Similarity	0.6667	NPC469901
Remote Similarity	0.6667	NPC323164
Remote Similarity	0.6667	NPC4910
Remote Similarity	0.6667	NPC319950
Remote Similarity	0.6667	NPC470902
Remote Similarity	0.6646	NPC323336
Remote Similarity	0.6646	NPC217804

Drug Structure

NPD3608 OpenBabel08211703112D 29 30 0 0 1 0 0 0 0 0999 V2000 -0.3204 1.1121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4059 1.4046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4536 0.0912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5876 0.5912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4536 -0.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2470 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7216 0.0912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5876 -1.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0245 -0.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6235 0.7818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8555 -1.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9749 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7216 -0.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1235 -1.4088 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8555 -2.4088 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2697 1.1781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9895 -2.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2225 -0.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6235 0.7818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1235 -2.4088 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5895 1.9111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2446 1.4006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9895 -3.9088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5593 -1.5984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7216 -2.9088 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5394 2.3562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8555 -4.4088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7216 -3.9088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 13 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 21 1 0 0 0 0 14 18 1 0 0 0 0 14 20 1 6 0 0 0 15 17 1 0 0 0 0 15 26 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 20 2 3 0 0 0 17 24 1 0 0 0 0 18 21 1 0 0 0 0 18 25 2 0 0 0 0 19 21 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 26 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000685
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	172318
ChEBI
CAS Number

Drug Properties

Molecular Weight	378.16
ALogP	-0.6251
MLogP	2.78
XLogP	4.132
HDA	6
HBD	2
Rotatable Bonds	11
TPSA	129
RO5 Violation	0