NPASS drugs

Drug Information

Drug ID:	NPD3561
Drug Name:
Molecular Formula:	C19H24N2O4S2
Canonical SMILES:	S[C@H](C(=N[C@H]1CCS[C@@H]2N(C1=O)[C@@H](CCC2)C(=O)O)O)Cc1ccccc1
Standard InCHI:	InChI=1S/C19H24N2O4S2/c22-17(15(26)11-12-5-2-1-3-6-12)20-13-9-10-27-16-8-4-7-14(19(24)25)21(16)18(13)23/h1-3,5-6,13-16,26H,4,7-11H2,(H,20,22)(H,24,25)/t13-,14-,15-,16-/m0/s1
Standard InCHIKey:	LVRLSYPNFFBYCZ-VGWMRTNUSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3561

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	97
0.1-0.2	749
0.2-0.3	4918
0.3-0.4	15903
0.4-0.5	7874
0.5-0.6	982
0.6-0.7	296
0.7-0.8	70
0.8-0.85	1
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	0.8085	NPC468984
Intermediate Similarity	0.7883	NPC300315
Intermediate Similarity	0.7808	NPC105717
Intermediate Similarity	0.7786	NPC470545
Intermediate Similarity	0.7755	NPC13470
Intermediate Similarity	0.7744	NPC302169
Intermediate Similarity	0.7727	NPC470546
Intermediate Similarity	0.7724	NPC322878
Intermediate Similarity	0.771	NPC470544
Intermediate Similarity	0.7622	NPC89489
Intermediate Similarity	0.7615	NPC276949
Intermediate Similarity	0.7615	NPC35850
Intermediate Similarity	0.76	NPC286551
Intermediate Similarity	0.7557	NPC33742
Intermediate Similarity	0.7556	NPC71684
Intermediate Similarity	0.7483	NPC471680
Intermediate Similarity	0.7464	NPC101719
Intermediate Similarity	0.7448	NPC163392
Intermediate Similarity	0.7448	NPC239762
Intermediate Similarity	0.7444	NPC285926
Intermediate Similarity	0.7444	NPC239357
Intermediate Similarity	0.7444	NPC14672
Intermediate Similarity	0.7444	NPC315276
Intermediate Similarity	0.7429	NPC473322
Intermediate Similarity	0.7391	NPC222466
Intermediate Similarity	0.7379	NPC132636
Intermediate Similarity	0.7353	NPC200964
Intermediate Similarity	0.7319	NPC6975
Intermediate Similarity	0.731	NPC127741
Intermediate Similarity	0.7305	NPC111428
Intermediate Similarity	0.723	NPC161069
Intermediate Similarity	0.7203	NPC255447
Intermediate Similarity	0.7192	NPC68865
Intermediate Similarity	0.7183	NPC469666
Intermediate Similarity	0.7178	NPC326407
Intermediate Similarity	0.7178	NPC318930
Intermediate Similarity	0.7178	NPC317362
Intermediate Similarity	0.7178	NPC317725
Intermediate Similarity	0.7174	NPC202521
Intermediate Similarity	0.7171	NPC283783
Intermediate Similarity	0.7162	NPC269398
Intermediate Similarity	0.7162	NPC263493
Intermediate Similarity	0.7143	NPC22746
Intermediate Similarity	0.7133	NPC209509
Intermediate Similarity	0.7121	NPC319579
Intermediate Similarity	0.7114	NPC197682
Intermediate Similarity	0.7114	NPC139326
Intermediate Similarity	0.7113	NPC319766
Intermediate Similarity	0.7101	NPC476990
Intermediate Similarity	0.7095	NPC476259
Intermediate Similarity	0.7083	NPC130309
Intermediate Similarity	0.7075	NPC471264
Intermediate Similarity	0.7075	NPC471265
Intermediate Similarity	0.7071	NPC474082
Intermediate Similarity	0.7071	NPC175726
Intermediate Similarity	0.7047	NPC168113
Intermediate Similarity	0.7039	NPC138775
Intermediate Similarity	0.7037	NPC315388
Intermediate Similarity	0.7034	NPC246079
Intermediate Similarity	0.7027	NPC92784
Intermediate Similarity	0.7027	NPC476133
Intermediate Similarity	0.7027	NPC98424
Intermediate Similarity	0.7027	NPC470884
Intermediate Similarity	0.7027	NPC178662
Intermediate Similarity	0.702	NPC5620
Intermediate Similarity	0.7015	NPC474584
Intermediate Similarity	0.7014	NPC200589
Intermediate Similarity	0.7008	NPC12730
Intermediate Similarity	0.7	NPC473418
Intermediate Similarity	0.7	NPC176226
Intermediate Similarity	0.7	NPC252878
Remote Similarity	0.6978	NPC27833
Remote Similarity	0.6977	NPC164859
Remote Similarity	0.6954	NPC315283
Remote Similarity	0.6954	NPC314388
Remote Similarity	0.6954	NPC476978
Remote Similarity	0.695	NPC46427
Remote Similarity	0.6947	NPC327481
Remote Similarity	0.694	NPC329011
Remote Similarity	0.6939	NPC248283
Remote Similarity	0.6933	NPC469426
Remote Similarity	0.6933	NPC469427
Remote Similarity	0.6929	NPC322598
Remote Similarity	0.6928	NPC128237
Remote Similarity	0.6928	NPC83790
Remote Similarity	0.6928	NPC329761
Remote Similarity	0.6928	NPC225648
Remote Similarity	0.6928	NPC145113
Remote Similarity	0.6923	NPC473341
Remote Similarity	0.6923	NPC477937
Remote Similarity	0.6908	NPC315266
Remote Similarity	0.6908	NPC316008
Remote Similarity	0.6908	NPC313867
Remote Similarity	0.6867	NPC268841
Remote Similarity	0.6867	NPC307357
Remote Similarity	0.6867	NPC46098
Remote Similarity	0.6863	NPC314358
Remote Similarity	0.6863	NPC262077
Remote Similarity	0.6842	NPC52748
Remote Similarity	0.6839	NPC129666
Remote Similarity	0.6839	NPC2501
Remote Similarity	0.6835	NPC220698
Remote Similarity	0.6818	NPC135121
Remote Similarity	0.6815	NPC122590
Remote Similarity	0.6805	NPC153554
Remote Similarity	0.6797	NPC201244
Remote Similarity	0.6797	NPC477217
Remote Similarity	0.679	NPC471051
Remote Similarity	0.679	NPC471053
Remote Similarity	0.679	NPC471052
Remote Similarity	0.677	NPC471527
Remote Similarity	0.6763	NPC169328
Remote Similarity	0.6757	NPC287401
Remote Similarity	0.6743	NPC477526
Remote Similarity	0.6742	NPC67043
Remote Similarity	0.6739	NPC197470
Remote Similarity	0.673	NPC469903
Remote Similarity	0.6714	NPC310467
Remote Similarity	0.671	NPC311658
Remote Similarity	0.6708	NPC1390
Remote Similarity	0.6708	NPC62104
Remote Similarity	0.6707	NPC15068
Remote Similarity	0.6692	NPC45033
Remote Similarity	0.669	NPC136453
Remote Similarity	0.6689	NPC242159
Remote Similarity	0.6689	NPC325479
Remote Similarity	0.6689	NPC313694
Remote Similarity	0.6689	NPC257390
Remote Similarity	0.6667	NPC189908
Remote Similarity	0.6667	NPC471821
Remote Similarity	0.6667	NPC240848
Remote Similarity	0.6667	NPC63040
Remote Similarity	0.6667	NPC471820
Remote Similarity	0.6646	NPC217804
Remote Similarity	0.6646	NPC210377
Remote Similarity	0.6646	NPC22883
Remote Similarity	0.6646	NPC162104
Remote Similarity	0.6646	NPC5719
Remote Similarity	0.6645	NPC81026
Remote Similarity	0.6644	NPC152850
Remote Similarity	0.6644	NPC71933
Remote Similarity	0.6644	NPC89923
Remote Similarity	0.6644	NPC105114
Remote Similarity	0.6644	NPC239990
Remote Similarity	0.6643	NPC254088
Remote Similarity	0.6625	NPC473580
Remote Similarity	0.6623	NPC43755
Remote Similarity	0.6613	NPC325441
Remote Similarity	0.6603	NPC16188
Remote Similarity	0.6597	NPC35996
Remote Similarity	0.6596	NPC314992
Remote Similarity	0.6596	NPC237420
Remote Similarity	0.6581	NPC266741
Remote Similarity	0.6571	NPC4910
Remote Similarity	0.6564	NPC469243
Remote Similarity	0.6564	NPC469902
Remote Similarity	0.6564	NPC475544
Remote Similarity	0.6543	NPC197743
Remote Similarity	0.6543	NPC324850
Remote Similarity	0.6543	NPC297145
Remote Similarity	0.6541	NPC233702
Remote Similarity	0.6538	NPC314114
Remote Similarity	0.6512	NPC25565
Remote Similarity	0.651	NPC157311
Remote Similarity	0.6508	NPC258627
Remote Similarity	0.6507	NPC4974
Remote Similarity	0.6507	NPC47667
Remote Similarity	0.6507	NPC474847
Remote Similarity	0.6503	NPC478015
Remote Similarity	0.6503	NPC478014
Remote Similarity	0.6503	NPC478016
Remote Similarity	0.6497	NPC122427
Remote Similarity	0.6493	NPC476198
Remote Similarity	0.6478	NPC7817
Remote Similarity	0.6478	NPC475168
Remote Similarity	0.6477	NPC329731
Remote Similarity	0.6467	NPC294516
Remote Similarity	0.6467	NPC107938
Remote Similarity	0.6467	NPC44805
Remote Similarity	0.6467	NPC8761
Remote Similarity	0.6462	NPC10781
Remote Similarity	0.6462	NPC311242
Remote Similarity	0.6462	NPC473501
Remote Similarity	0.6462	NPC293628
Remote Similarity	0.6462	NPC324569
Remote Similarity	0.6462	NPC122493
Remote Similarity	0.6462	NPC475439
Remote Similarity	0.646	NPC39431
Remote Similarity	0.6457	NPC226438
Remote Similarity	0.6454	NPC2265
Remote Similarity	0.6452	NPC77905
Remote Similarity	0.6447	NPC314835
Remote Similarity	0.6446	NPC63931
Remote Similarity	0.6446	NPC223207
Remote Similarity	0.6442	NPC326349
Remote Similarity	0.6442	NPC323336
Remote Similarity	0.6437	NPC161143
Remote Similarity	0.6434	NPC161972
Remote Similarity	0.6434	NPC303045
Remote Similarity	0.6425	NPC165538

Drug Structure

NPD3561 OpenBabel08211703112D 30 32 0 0 1 0 0 0 0 0999 V2000 6.9780 2.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9780 1.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1119 3.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9777 -0.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1119 1.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2459 2.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6123 0.6328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3542 -1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8565 -1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1235 -1.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3799 1.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2459 1.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7818 -0.2686 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6235 0.7818 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3799 0.2314 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3653 -0.9309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5139 -0.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9556 0.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2581 1.7127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6478 0.2314 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 3.5139 -1.2686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1046 1.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7307 1.8617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8816 2.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2459 -0.2686 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1347 -1.7969 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6478 -1.7686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5163 3.4254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2459 -1.2686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 12 2 0 0 0 0 6 12 1 0 0 0 0 7 14 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 13 18 1 0 0 0 0 13 20 1 1 0 0 0 14 19 1 1 0 0 0 14 21 1 0 0 0 0 15 11 1 6 0 0 0 15 17 1 0 0 0 0 15 26 1 0 0 0 0 16 8 1 1 0 0 0 16 21 1 0 0 0 0 16 27 1 0 0 0 0 17 20 2 3 0 0 0 17 22 1 0 0 0 0 18 21 1 0 0 0 0 18 23 2 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 22 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000188
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	656629
ChEBI
CAS Number

Drug Properties

Molecular Weight	408.12
ALogP	-1.2717
MLogP	2.67
XLogP	4.156
HDA	6
HBD	2
Rotatable Bonds	8
TPSA	154.3
RO5 Violation	0