NPASS drugs

Drug Information

Drug ID:	NPD4242
Drug Name:	Oxiglutatione
Molecular Formula:	C20H32N6O12S2
Canonical SMILES:	OC(=O)CN=C([C@@H](N=C(CC[C@@H](C(=O)O)N)O)CSSC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O)O
Standard InCHI:	InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1
Standard InCHIKey:	YPZRWBKMTBYPTK-BJDJZHNGSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD4242

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	117
0.1-0.2	14919
0.2-0.3	13095
0.3-0.4	2111
0.4-0.5	390
0.5-0.6	173
0.6-0.7	58
0.7-0.8	19
0.8-0.85	2
0.85-0.9	3
0.9-0.95	2
0.95-1	1

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	1.0	NPC126779
High Similarity	0.9062	NPC174304
High Similarity	0.9062	NPC325597
High Similarity	0.8939	NPC319046
High Similarity	0.8906	NPC289691
High Similarity	0.8571	NPC321536
Intermediate Similarity	0.8154	NPC143722
Intermediate Similarity	0.8095	NPC325985
Intermediate Similarity	0.7812	NPC38463
Intermediate Similarity	0.7656	NPC322573
Intermediate Similarity	0.7619	NPC197087
Intermediate Similarity	0.7619	NPC190184
Intermediate Similarity	0.7612	NPC321419
Intermediate Similarity	0.7463	NPC320598
Intermediate Similarity	0.7432	NPC315897
Intermediate Similarity	0.7302	NPC125736
Intermediate Similarity	0.7206	NPC317143
Intermediate Similarity	0.7206	NPC316826
Intermediate Similarity	0.7206	NPC254541
Intermediate Similarity	0.7206	NPC321468
Intermediate Similarity	0.7206	NPC327748
Intermediate Similarity	0.7143	NPC327252
Intermediate Similarity	0.7101	NPC329564
Intermediate Similarity	0.7101	NPC327170
Intermediate Similarity	0.7059	NPC189301
Intermediate Similarity	0.7059	NPC176164
Intermediate Similarity	0.7031	NPC319175
Remote Similarity	0.6912	NPC317147
Remote Similarity	0.6912	NPC318260
Remote Similarity	0.6818	NPC263065
Remote Similarity	0.6818	NPC189178
Remote Similarity	0.68	NPC472579
Remote Similarity	0.6769	NPC137958
Remote Similarity	0.6769	NPC273330
Remote Similarity	0.6716	NPC316889
Remote Similarity	0.6716	NPC321118
Remote Similarity	0.6667	NPC29950
Remote Similarity	0.6667	NPC185755
Remote Similarity	0.6667	NPC213876
Remote Similarity	0.6667	NPC19576
Remote Similarity	0.6618	NPC327831
Remote Similarity	0.6533	NPC118524
Remote Similarity	0.6515	NPC327239
Remote Similarity	0.6429	NPC53858
Remote Similarity	0.6429	NPC84128
Remote Similarity	0.641	NPC328457
Remote Similarity	0.6406	NPC136476
Remote Similarity	0.6406	NPC49952
Remote Similarity	0.6406	NPC297220
Remote Similarity	0.6377	NPC2801
Remote Similarity	0.6354	NPC72401
Remote Similarity	0.6354	NPC325339
Remote Similarity	0.631	NPC314466
Remote Similarity	0.6269	NPC114990
Remote Similarity	0.625	NPC118459
Remote Similarity	0.625	NPC327698
Remote Similarity	0.625	NPC476248
Remote Similarity	0.6234	NPC470110
Remote Similarity	0.6212	NPC153370
Remote Similarity	0.6212	NPC140872
Remote Similarity	0.6212	NPC93081
Remote Similarity	0.6197	NPC278209
Remote Similarity	0.6184	NPC325534
Remote Similarity	0.6176	NPC322946
Remote Similarity	0.6154	NPC248970
Remote Similarity	0.6154	NPC306238
Remote Similarity	0.6133	NPC315744
Remote Similarity	0.6119	NPC112890
Remote Similarity	0.6119	NPC316231
Remote Similarity	0.6119	NPC170739
Remote Similarity	0.6119	NPC324825
Remote Similarity	0.6119	NPC152451
Remote Similarity	0.6119	NPC328378
Remote Similarity	0.6119	NPC193989
Remote Similarity	0.6104	NPC470109
Remote Similarity	0.6092	NPC95478
Remote Similarity	0.6092	NPC155670
Remote Similarity	0.6092	NPC145748
Remote Similarity	0.6087	NPC329495
Remote Similarity	0.6076	NPC478256
Remote Similarity	0.6053	NPC262615
Remote Similarity	0.6044	NPC477729
Remote Similarity	0.6042	NPC132931
Remote Similarity	0.6023	NPC227051
Remote Similarity	0.6	NPC329263
Remote Similarity	0.5974	NPC470108
Remote Similarity	0.5952	NPC191774
Remote Similarity	0.5952	NPC316242
Remote Similarity	0.5946	NPC68974
Remote Similarity	0.5934	NPC193386
Remote Similarity	0.5926	NPC55274
Remote Similarity	0.5926	NPC141325
Remote Similarity	0.5915	NPC102815
Remote Similarity	0.5909	NPC228932
Remote Similarity	0.5882	NPC80350
Remote Similarity	0.5882	NPC478017
Remote Similarity	0.5882	NPC315131
Remote Similarity	0.5882	NPC84636
Remote Similarity	0.5882	NPC43204
Remote Similarity	0.5882	NPC245027
Remote Similarity	0.5882	NPC162620
Remote Similarity	0.5882	NPC174246
Remote Similarity	0.5882	NPC62045
Remote Similarity	0.5882	NPC315535
Remote Similarity	0.5882	NPC226027
Remote Similarity	0.5857	NPC317815
Remote Similarity	0.5854	NPC138435
Remote Similarity	0.5844	NPC278881
Remote Similarity	0.5833	NPC59867
Remote Similarity	0.5823	NPC250953
Remote Similarity	0.5821	NPC204364
Remote Similarity	0.5797	NPC329181
Remote Similarity	0.5797	NPC319110
Remote Similarity	0.5781	NPC254482
Remote Similarity	0.5781	NPC326808
Remote Similarity	0.5781	NPC317691
Remote Similarity	0.5781	NPC110533
Remote Similarity	0.5775	NPC183845
Remote Similarity	0.5775	NPC279661
Remote Similarity	0.5765	NPC37681
Remote Similarity	0.575	NPC473985
Remote Similarity	0.575	NPC314273
Remote Similarity	0.575	NPC474299
Remote Similarity	0.575	NPC28348
Remote Similarity	0.575	NPC193280
Remote Similarity	0.575	NPC475808
Remote Similarity	0.575	NPC133183
Remote Similarity	0.575	NPC474298
Remote Similarity	0.5747	NPC475542
Remote Similarity	0.5733	NPC177191
Remote Similarity	0.5729	NPC117829
Remote Similarity	0.5714	NPC103130
Remote Similarity	0.5714	NPC226453
Remote Similarity	0.5714	NPC88898
Remote Similarity	0.5714	NPC476130
Remote Similarity	0.5714	NPC476324
Remote Similarity	0.5714	NPC106216
Remote Similarity	0.5679	NPC476291
Remote Similarity	0.5679	NPC476285
Remote Similarity	0.5672	NPC198196
Remote Similarity	0.5663	NPC43219
Remote Similarity	0.5658	NPC118429
Remote Similarity	0.5641	NPC50047
Remote Similarity	0.5625	NPC121517
Remote Similarity	0.5625	NPC326992
Remote Similarity	0.5625	NPC168375
Remote Similarity	0.5625	NPC306696
Remote Similarity	0.56	NPC34838
Remote Similarity	0.56	NPC292299

Drug Structure

NPD4242 OpenBabel08211704332D 52 51 0 0 1 0 0 0 0 0999 V2000 -0.0000 7.0000 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 -0.0000 6.0000 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 5.1962 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 2.5000 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 5.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 7.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 5.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 C 0 0 1 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 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 7.0000 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 -0.8660 8.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 4.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 4.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 9.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 9.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 7.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 8.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 23 1 0 0 0 0 6 16 1 0 0 0 0 6 24 1 0 0 0 0 7 39 1 0 0 0 0 8 40 1 0 0 0 0 9 1 1 1 0 0 0 9 19 1 0 0 0 0 9 21 1 0 0 0 0 10 2 1 1 0 0 0 10 20 1 0 0 0 0 10 22 1 0 0 0 0 11 7 1 6 0 0 0 11 17 1 0 0 0 0 11 25 1 0 0 0 0 12 8 1 1 0 0 0 12 18 1 0 0 0 0 12 26 1 0 0 0 0 13 25 2 3 0 0 0 13 27 1 0 0 0 0 14 26 2 3 0 0 0 14 28 1 0 0 0 0 15 29 2 0 0 0 0 15 30 1 0 0 0 0 16 31 2 0 0 0 0 16 32 1 0 0 0 0 17 23 2 3 0 0 0 17 33 1 0 0 0 0 18 24 2 3 0 0 0 18 34 1 0 0 0 0 19 35 2 0 0 0 0 19 36 1 0 0 0 0 20 37 2 0 0 0 0 20 38 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 30 47 1 0 0 0 0 32 48 1 0 0 0 0 33 49 1 0 0 0 0 34 50 1 0 0 0 0 36 51 1 0 0 0 0 38 52 1 0 0 0 0 39 40 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013753
DrugBank
ChEMBL
IUPHAR/BPS	6835
PharmaGKB
KEGG Drug
PubChem CID	65359
ChEBI
CAS Number

Drug Properties

Molecular Weight	612.15
ALogP	-3.1194
MLogP	1.46
XLogP	-6.118
HDA	18
HBD	10
Rotatable Bonds	31
TPSA	382.2
RO5 Violation	3