NPASS drugs

Drug Information

Drug ID:	NPD2584
Drug Name:	SGS-111
Molecular Formula:	C17H22N2O4
Canonical SMILES:	CCOC(=O)CN=C([C@@H]1CCCN1C(=O)Cc1ccccc1)O
Standard InCHI:	InChI=1S/C17H22N2O4/c1-2-23-16(21)12-18-17(22)14-9-6-10-19(14)15(20)11-13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3,(H,18,22)/t14-/m0/s1
Standard InCHIKey:	PJNSMUBMSNAEEN-AWEZNQCLSA-N
Max Developmental Stage:	Suspended
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2584

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	76
0.1-0.2	466
0.2-0.3	2351
0.3-0.4	10705
0.4-0.5	13971
0.5-0.6	2666
0.6-0.7	438
0.7-0.8	165
0.8-0.85	37
0.85-0.9	15
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
High Similarity	0.8837	NPC470884
High Similarity	0.8837	NPC476133
High Similarity	0.8837	NPC92784
High Similarity	0.8837	NPC178662
High Similarity	0.8837	NPC98424
High Similarity	0.876	NPC200964
High Similarity	0.8615	NPC471265
High Similarity	0.8615	NPC471264
High Similarity	0.8583	NPC14672
High Similarity	0.8583	NPC315276
High Similarity	0.8583	NPC285926
High Similarity	0.8571	NPC476978
High Similarity	0.8548	NPC6975
High Similarity	0.8507	NPC5620
High Similarity	0.8507	NPC209509
Intermediate Similarity	0.8444	NPC262077
Intermediate Similarity	0.8433	NPC52748
Intermediate Similarity	0.8421	NPC263493
Intermediate Similarity	0.8421	NPC269398
Intermediate Similarity	0.84	NPC474082
Intermediate Similarity	0.84	NPC175726
Intermediate Similarity	0.8387	NPC202521
Intermediate Similarity	0.8358	NPC161069
Intermediate Similarity	0.8321	NPC248283
Intermediate Similarity	0.8321	NPC471821
Intermediate Similarity	0.8321	NPC471820
Intermediate Similarity	0.8306	NPC476990
Intermediate Similarity	0.8296	NPC314388
Intermediate Similarity	0.8296	NPC315283
Intermediate Similarity	0.8264	NPC33742
Intermediate Similarity	0.8261	NPC129666
Intermediate Similarity	0.8235	NPC313867
Intermediate Similarity	0.8235	NPC316008
Intermediate Similarity	0.8188	NPC240848
Intermediate Similarity	0.8182	NPC35850
Intermediate Similarity	0.8182	NPC276949
Intermediate Similarity	0.8175	NPC252878
Intermediate Similarity	0.8175	NPC314358
Intermediate Similarity	0.8154	NPC200589
Intermediate Similarity	0.8129	NPC2501
Intermediate Similarity	0.8116	NPC138775
Intermediate Similarity	0.811	NPC46427
Intermediate Similarity	0.8092	NPC130309
Intermediate Similarity	0.8092	NPC255447
Intermediate Similarity	0.8074	NPC239762
Intermediate Similarity	0.8074	NPC163392
Intermediate Similarity	0.8074	NPC46098
Intermediate Similarity	0.8074	NPC268841
Intermediate Similarity	0.8074	NPC307357
Intermediate Similarity	0.8065	NPC169328
Intermediate Similarity	0.8014	NPC162104
Intermediate Similarity	0.8	NPC310467
Intermediate Similarity	0.7986	NPC225648
Intermediate Similarity	0.7986	NPC145113
Intermediate Similarity	0.7986	NPC329761
Intermediate Similarity	0.7958	NPC122590
Intermediate Similarity	0.7956	NPC139326
Intermediate Similarity	0.7939	NPC473322
Intermediate Similarity	0.7926	NPC68865
Intermediate Similarity	0.792	NPC470545
Intermediate Similarity	0.7872	NPC283783
Intermediate Similarity	0.7862	NPC197743
Intermediate Similarity	0.7862	NPC297145
Intermediate Similarity	0.7857	NPC470546
Intermediate Similarity	0.7842	NPC201244
Intermediate Similarity	0.7842	NPC322878
Intermediate Similarity	0.7842	NPC477217
Intermediate Similarity	0.7842	NPC315266
Intermediate Similarity	0.784	NPC470544
Intermediate Similarity	0.7836	NPC287401
Intermediate Similarity	0.7817	NPC475168
Intermediate Similarity	0.7817	NPC7817
Intermediate Similarity	0.7803	NPC111428
Intermediate Similarity	0.7794	NPC127741
Intermediate Similarity	0.7761	NPC246079
Intermediate Similarity	0.776	NPC197470
Intermediate Similarity	0.7744	NPC300315
Intermediate Similarity	0.773	NPC135121
Intermediate Similarity	0.7717	NPC237420
Intermediate Similarity	0.771	NPC101719
Intermediate Similarity	0.7698	NPC197682
Intermediate Similarity	0.7698	NPC77905
Intermediate Similarity	0.7698	NPC239357
Intermediate Similarity	0.7692	NPC12730
Intermediate Similarity	0.7676	NPC105717
Intermediate Similarity	0.7661	NPC474584
Intermediate Similarity	0.7655	NPC470902
Intermediate Similarity	0.7652	NPC136453
Intermediate Similarity	0.7647	NPC141050
Intermediate Similarity	0.7634	NPC222466
Intermediate Similarity	0.7626	NPC168113
Intermediate Similarity	0.7626	NPC469427
Intermediate Similarity	0.7626	NPC469426
Intermediate Similarity	0.7597	NPC190663
Intermediate Similarity	0.7597	NPC80150
Intermediate Similarity	0.7594	NPC239990
Intermediate Similarity	0.7594	NPC89923
Intermediate Similarity	0.7594	NPC152850
Intermediate Similarity	0.7594	NPC105114
Intermediate Similarity	0.7594	NPC71933
Intermediate Similarity	0.7576	NPC4974
Intermediate Similarity	0.7576	NPC474847
Intermediate Similarity	0.7571	NPC176226
Intermediate Similarity	0.7538	NPC71684
Intermediate Similarity	0.752	NPC273814
Intermediate Similarity	0.75	NPC319579
Intermediate Similarity	0.75	NPC164859
Intermediate Similarity	0.7482	NPC132636
Intermediate Similarity	0.7482	NPC89489
Intermediate Similarity	0.7481	NPC160493
Intermediate Similarity	0.7466	NPC286551
Intermediate Similarity	0.7466	NPC473341
Intermediate Similarity	0.7465	NPC471680
Intermediate Similarity	0.7463	NPC319766
Intermediate Similarity	0.7459	NPC327481
Intermediate Similarity	0.7458	NPC322598
Intermediate Similarity	0.744	NPC329011
Intermediate Similarity	0.7429	NPC476259
Intermediate Similarity	0.7426	NPC157311
Intermediate Similarity	0.7413	NPC81026
Intermediate Similarity	0.74	NPC469901
Intermediate Similarity	0.7372	NPC8761
Intermediate Similarity	0.7372	NPC44805
Intermediate Similarity	0.7365	NPC469903
Intermediate Similarity	0.7361	NPC311658
Intermediate Similarity	0.7361	NPC16188
Intermediate Similarity	0.7357	NPC313694
Intermediate Similarity	0.7357	NPC242159
Intermediate Similarity	0.7353	NPC69496
Intermediate Similarity	0.7348	NPC317474
Intermediate Similarity	0.7348	NPC213126
Intermediate Similarity	0.7348	NPC291027
Intermediate Similarity	0.7348	NPC84281
Intermediate Similarity	0.7348	NPC169485
Intermediate Similarity	0.7343	NPC266741
Intermediate Similarity	0.7338	NPC314835
Intermediate Similarity	0.7328	NPC478014
Intermediate Similarity	0.7328	NPC45777
Intermediate Similarity	0.7328	NPC477061
Intermediate Similarity	0.7328	NPC478015
Intermediate Similarity	0.7328	NPC478016
Intermediate Similarity	0.7324	NPC468984
Intermediate Similarity	0.7319	NPC245836
Intermediate Similarity	0.7319	NPC233910
Intermediate Similarity	0.7317	NPC45033
Intermediate Similarity	0.7308	NPC314992
Intermediate Similarity	0.7308	NPC137627
Intermediate Similarity	0.7308	NPC220698
Intermediate Similarity	0.7303	NPC471052
Intermediate Similarity	0.7303	NPC471051
Intermediate Similarity	0.7303	NPC471053
Intermediate Similarity	0.7293	NPC35996
Intermediate Similarity	0.7286	NPC43755
Intermediate Similarity	0.7279	NPC469666
Intermediate Similarity	0.7261	NPC26108
Intermediate Similarity	0.7261	NPC477462
Intermediate Similarity	0.7259	NPC477937
Intermediate Similarity	0.7246	NPC246913
Intermediate Similarity	0.7244	NPC89831
Intermediate Similarity	0.7239	NPC22746
Intermediate Similarity	0.7236	NPC67043
Intermediate Similarity	0.7219	NPC1390
Intermediate Similarity	0.7219	NPC62104
Intermediate Similarity	0.7206	NPC199738
Intermediate Similarity	0.7206	NPC210950
Intermediate Similarity	0.7197	NPC27833
Intermediate Similarity	0.7185	NPC47667
Intermediate Similarity	0.7181	NPC39431
Intermediate Similarity	0.7179	NPC475123
Intermediate Similarity	0.7179	NPC475204
Intermediate Similarity	0.7177	NPC130898
Intermediate Similarity	0.7177	NPC474804
Intermediate Similarity	0.7177	NPC474973
Intermediate Similarity	0.7171	NPC469902
Intermediate Similarity	0.7171	NPC471527
Intermediate Similarity	0.7154	NPC2265
Intermediate Similarity	0.7153	NPC165726
Intermediate Similarity	0.7153	NPC213969
Intermediate Similarity	0.7152	NPC324850
Intermediate Similarity	0.7143	NPC472923
Intermediate Similarity	0.7132	NPC65310
Intermediate Similarity	0.7114	NPC262166
Intermediate Similarity	0.7114	NPC202198
Intermediate Similarity	0.7113	NPC122553
Intermediate Similarity	0.7097	NPC473418
Intermediate Similarity	0.7097	NPC143516
Intermediate Similarity	0.7097	NPC476198
Intermediate Similarity	0.7092	NPC476102
Intermediate Similarity	0.7092	NPC474787
Intermediate Similarity	0.7092	NPC273907
Intermediate Similarity	0.7092	NPC474811
Intermediate Similarity	0.7092	NPC474855
Intermediate Similarity	0.7092	NPC151706
Intermediate Similarity	0.7092	NPC293377
Intermediate Similarity	0.7092	NPC475318
Intermediate Similarity	0.7092	NPC475598
Intermediate Similarity	0.7092	NPC260045
Intermediate Similarity	0.7092	NPC49577
Intermediate Similarity	0.7092	NPC9687
Intermediate Similarity	0.7092	NPC76785

Drug Structure

NPD2584 OpenBabel08211702172D 24 25 0 0 1 0 0 0 0 0999 V2000 -5.2370 3.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2859 3.2737 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 2.5981 -0.5000 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 0.5000 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -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 0 0 0 0 0 0 0 0 0 0 -0.5000 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -0.5878 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 -2.9190 1.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -0.5878 0.0000 C 0 0 1 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 -3.1270 1.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 -0.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9680 0.6994 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 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3838 2.6557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -0.9479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0780 2.2956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4543 -0.6389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 23 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 18 1 0 0 0 0 14 17 1 1 0 0 0 14 19 1 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 16 21 2 0 0 0 0 16 23 1 0 0 0 0 17 18 2 3 0 0 0 17 22 1 0 0 0 0 22 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015661
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	318.16
ALogP	-1.3433
MLogP	2.67
XLogP	2.991
HDA	6
HBD	1
Rotatable Bonds	10
TPSA	79.2
RO5 Violation	0