NPASS drugs

Drug Information

Drug ID:	NPD4125
Drug Name:
Molecular Formula:	C20H26N2O5S
Canonical SMILES:	CC(=O)SC[C@H](C(=O)N1CCC[C@H]1C(=N[C@H](C(=O)O)Cc1ccccc1)O)C
Standard InCHI:	InChI=1S/C20H26N2O5S/c1-13(12-28-14(2)23)19(25)22-10-6-9-17(22)18(24)21-16(20(26)27)11-15-7-4-3-5-8-15/h3-5,7-8,13,16-17H,6,9-12H2,1-2H3,(H,21,24)(H,26,27)/t13-,16+,17+/m1/s1
Standard InCHIKey:	FHHHOYXPRDYHEZ-COXVUDFISA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4125

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	79
0.1-0.2	602
0.2-0.3	3123
0.3-0.4	14649
0.4-0.5	10245
0.5-0.6	1665
0.6-0.7	378
0.7-0.8	131
0.8-0.85	16
0.85-0.9	2
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	0.8906	NPC300315
High Similarity	0.8676	NPC322878
Intermediate Similarity	0.8492	NPC200964
Intermediate Similarity	0.8444	NPC89489
Intermediate Similarity	0.8394	NPC468984
Intermediate Similarity	0.8295	NPC6975
Intermediate Similarity	0.8175	NPC315276
Intermediate Similarity	0.8175	NPC285926
Intermediate Similarity	0.8175	NPC14672
Intermediate Similarity	0.8169	NPC283783
Intermediate Similarity	0.816	NPC33742
Intermediate Similarity	0.814	NPC202521
Intermediate Similarity	0.8134	NPC255447
Intermediate Similarity	0.8099	NPC105717
Intermediate Similarity	0.808	NPC276949
Intermediate Similarity	0.808	NPC35850
Intermediate Similarity	0.8062	NPC476990
Intermediate Similarity	0.8014	NPC471680
Intermediate Similarity	0.7985	NPC473322
Intermediate Similarity	0.7971	NPC471264
Intermediate Similarity	0.7971	NPC471265
Intermediate Similarity	0.7969	NPC470545
Intermediate Similarity	0.7943	NPC476978
Intermediate Similarity	0.7939	NPC252878
Intermediate Similarity	0.7926	NPC200589
Intermediate Similarity	0.7914	NPC92784
Intermediate Similarity	0.7914	NPC476133
Intermediate Similarity	0.7914	NPC178662
Intermediate Similarity	0.7914	NPC98424
Intermediate Similarity	0.7914	NPC470884
Intermediate Similarity	0.7907	NPC470546
Intermediate Similarity	0.7891	NPC470544
Intermediate Similarity	0.7887	NPC209509
Intermediate Similarity	0.7887	NPC5620
Intermediate Similarity	0.7879	NPC46427
Intermediate Similarity	0.7877	NPC286551
Intermediate Similarity	0.7868	NPC130309
Intermediate Similarity	0.7826	NPC248283
Intermediate Similarity	0.7801	NPC269398
Intermediate Similarity	0.7801	NPC263493
Intermediate Similarity	0.7761	NPC101719
Intermediate Similarity	0.7746	NPC161069
Intermediate Similarity	0.7744	NPC175726
Intermediate Similarity	0.7744	NPC474082
Intermediate Similarity	0.7721	NPC111428
Intermediate Similarity	0.7717	NPC474584
Intermediate Similarity	0.7692	NPC52748
Intermediate Similarity	0.7687	NPC222466
Intermediate Similarity	0.7671	NPC2501
Intermediate Similarity	0.7671	NPC129666
Intermediate Similarity	0.7639	NPC316008
Intermediate Similarity	0.7639	NPC313867
Intermediate Similarity	0.7639	NPC315266
Intermediate Similarity	0.7626	NPC287401
Intermediate Similarity	0.7603	NPC12730
Intermediate Similarity	0.7594	NPC71684
Intermediate Similarity	0.7586	NPC314358
Intermediate Similarity	0.7586	NPC262077
Intermediate Similarity	0.7569	NPC315283
Intermediate Similarity	0.7569	NPC314388
Intermediate Similarity	0.7551	NPC13470
Intermediate Similarity	0.7535	NPC132636
Intermediate Similarity	0.7534	NPC138775
Intermediate Similarity	0.7532	NPC317362
Intermediate Similarity	0.7532	NPC326407
Intermediate Similarity	0.7532	NPC318930
Intermediate Similarity	0.7532	NPC317725
Intermediate Similarity	0.752	NPC327481
Intermediate Similarity	0.7517	NPC122590
Intermediate Similarity	0.7483	NPC239762
Intermediate Similarity	0.7483	NPC163392
Intermediate Similarity	0.7483	NPC471820
Intermediate Similarity	0.7483	NPC471821
Intermediate Similarity	0.7481	NPC239357
Intermediate Similarity	0.745	NPC162104
Intermediate Similarity	0.7424	NPC169328
Intermediate Similarity	0.7422	NPC319579
Intermediate Similarity	0.7419	NPC164859
Intermediate Similarity	0.7417	NPC469903
Intermediate Similarity	0.7415	NPC329761
Intermediate Similarity	0.7415	NPC311658
Intermediate Similarity	0.7415	NPC145113
Intermediate Similarity	0.7415	NPC16188
Intermediate Similarity	0.7415	NPC225648
Intermediate Similarity	0.7379	NPC139326
Intermediate Similarity	0.7377	NPC322598
Intermediate Similarity	0.7368	NPC310467
Intermediate Similarity	0.7365	NPC240848
Intermediate Similarity	0.7364	NPC329011
Intermediate Similarity	0.7343	NPC68865
Intermediate Similarity	0.732	NPC197743
Intermediate Similarity	0.732	NPC297145
Intermediate Similarity	0.7319	NPC477937
Intermediate Similarity	0.7299	NPC22746
Intermediate Similarity	0.7292	NPC242159
Intermediate Similarity	0.7292	NPC313694
Intermediate Similarity	0.7289	NPC4910
Intermediate Similarity	0.7273	NPC197470
Intermediate Similarity	0.7267	NPC7817
Intermediate Similarity	0.7267	NPC475168
Intermediate Similarity	0.7266	NPC319766
Intermediate Similarity	0.726	NPC77905
Intermediate Similarity	0.726	NPC197682
Intermediate Similarity	0.7259	NPC302169
Intermediate Similarity	0.7241	NPC46098
Intermediate Similarity	0.7241	NPC268841
Intermediate Similarity	0.7241	NPC476259
Intermediate Similarity	0.7241	NPC307357
Intermediate Similarity	0.7226	NPC469902
Intermediate Similarity	0.7222	NPC127741
Intermediate Similarity	0.7203	NPC141050
Intermediate Similarity	0.7192	NPC168113
Intermediate Similarity	0.7186	NPC329731
Intermediate Similarity	0.7183	NPC246079
Intermediate Similarity	0.7171	NPC202198
Intermediate Similarity	0.7165	NPC67043
Intermediate Similarity	0.7164	NPC254088
Intermediate Similarity	0.7153	NPC314835
Intermediate Similarity	0.7143	NPC176226
Intermediate Similarity	0.7132	NPC478016
Intermediate Similarity	0.7132	NPC478015
Intermediate Similarity	0.7132	NPC478014
Intermediate Similarity	0.7124	NPC470902
Intermediate Similarity	0.7111	NPC314992
Intermediate Similarity	0.7111	NPC237420
Intermediate Similarity	0.7101	NPC35996
Intermediate Similarity	0.7097	NPC323336
Intermediate Similarity	0.7097	NPC326349
Intermediate Similarity	0.7075	NPC469427
Intermediate Similarity	0.7075	NPC469426
Intermediate Similarity	0.7075	NPC476989
Intermediate Similarity	0.7073	NPC25565
Intermediate Similarity	0.7067	NPC135121
Intermediate Similarity	0.7047	NPC477217
Intermediate Similarity	0.7047	NPC201244
Intermediate Similarity	0.7035	NPC59827
Intermediate Similarity	0.7035	NPC184933
Intermediate Similarity	0.703	NPC153554
Intermediate Similarity	0.7021	NPC71933
Intermediate Similarity	0.7021	NPC152850
Intermediate Similarity	0.7021	NPC239990
Intermediate Similarity	0.7021	NPC89923
Intermediate Similarity	0.7021	NPC105114
Intermediate Similarity	0.7016	NPC473501
Intermediate Similarity	0.7016	NPC475439
Intermediate Similarity	0.7007	NPC190663
Intermediate Similarity	0.7007	NPC80150
Intermediate Similarity	0.7006	NPC469901
Intermediate Similarity	0.7	NPC47667
Remote Similarity	0.6993	NPC233702
Remote Similarity	0.6985	NPC220698
Remote Similarity	0.6977	NPC45033
Remote Similarity	0.6977	NPC474804
Remote Similarity	0.6977	NPC130898
Remote Similarity	0.6977	NPC474973
Remote Similarity	0.6972	NPC469666
Remote Similarity	0.697	NPC475013
Remote Similarity	0.6963	NPC2265
Remote Similarity	0.6957	NPC315388
Remote Similarity	0.6957	NPC469904
Remote Similarity	0.6954	NPC83790
Remote Similarity	0.6954	NPC128237
Remote Similarity	0.695	NPC136453
Remote Similarity	0.6948	NPC56685
Remote Similarity	0.6948	NPC473341
Remote Similarity	0.6948	NPC5194
Remote Similarity	0.6948	NPC262166
Remote Similarity	0.6948	NPC261934
Remote Similarity	0.6918	NPC471053
Remote Similarity	0.6918	NPC260045
Remote Similarity	0.6918	NPC118099
Remote Similarity	0.6918	NPC79465
Remote Similarity	0.6918	NPC474787
Remote Similarity	0.6918	NPC471051
Remote Similarity	0.6918	NPC76785
Remote Similarity	0.6918	NPC476102
Remote Similarity	0.6918	NPC474811
Remote Similarity	0.6918	NPC90194
Remote Similarity	0.6918	NPC475318
Remote Similarity	0.6918	NPC475598
Remote Similarity	0.6918	NPC9687
Remote Similarity	0.6918	NPC151706
Remote Similarity	0.6918	NPC273907
Remote Similarity	0.6918	NPC49577
Remote Similarity	0.6918	NPC474855
Remote Similarity	0.6918	NPC293377
Remote Similarity	0.6918	NPC471052
Remote Similarity	0.6914	NPC477527
Remote Similarity	0.6906	NPC160493
Remote Similarity	0.6903	NPC473002
Remote Similarity	0.6899	NPC143516
Remote Similarity	0.6899	NPC473003
Remote Similarity	0.6899	NPC476198
Remote Similarity	0.6887	NPC81026
Remote Similarity	0.688	NPC293628
Remote Similarity	0.688	NPC122493
Remote Similarity	0.688	NPC10781
Remote Similarity	0.6879	NPC4974
Remote Similarity	0.6879	NPC324850
Remote Similarity	0.6879	NPC474847

Drug Structure

NPD4125 OpenBabel08211704332D 30 31 0 0 1 0 0 0 0 0999 V2000 -1.3383 1.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0074 2.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0878 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0878 0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0878 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0878 0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0511 2.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 1.6942 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6984 3.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 0.0570 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5878 -0.8090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 0.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 0.0570 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 -2.3675 3.9236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 -1.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2872 1.1590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 1.7891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5878 0.9230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7202 3.3884 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -1.6750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0878 1.7891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 14 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 15 2 0 0 0 0 8 15 1 0 0 0 0 9 17 1 0 0 0 0 10 22 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 13 1 1 6 0 0 0 13 19 1 0 0 0 0 14 23 2 0 0 0 0 14 28 1 0 0 0 0 16 11 1 6 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 17 18 1 6 0 0 0 17 22 1 0 0 0 0 18 21 2 3 0 0 0 18 24 1 0 0 0 0 19 22 1 0 0 0 0 19 25 2 0 0 0 0 20 26 2 0 0 0 0 20 27 1 0 0 0 0 24 29 1 0 0 0 0 27 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001482
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	71992
ChEBI
CAS Number

Drug Properties

Molecular Weight	406.16
ALogP	-0.989
MLogP	2.78
XLogP	3.535
HDA	7
HBD	2
Rotatable Bonds	14
TPSA	132.57
RO5 Violation	0