NPASS drugs

Drug Information

Drug ID:	NPD5364
Drug Name:	Co-122739
Molecular Formula:	C22H36O5S2
Canonical SMILES:	O=C([C@H]1CCC2[C@]1(C)CCC1C2CC[C@@H]2[C@]1(C)CC[C@@](C2)(C)O)CSS(=O)(=O)[O-]
Standard InCHI:	InChI=1S/C22H36O5S2/c1-20(24)10-11-21(2)14(12-20)4-5-15-16-6-7-18(19(23)13-28-29(25,26)27)22(16,3)9-8-17(15)21/h14-18,24H,4-13H2,1-3H3,(H,25,26,27)/p-1/t14-,15?,16?,17?,18+,20+,21-,22-/m0/s1
Standard InCHIKey:	JSZXTMCMGNFZDW-MMCAADOSSA-M
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5364

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	160
0.1-0.2	2161
0.2-0.3	10814
0.3-0.4	8466
0.4-0.5	4561
0.5-0.6	3475
0.6-0.7	1074
0.7-0.8	170
0.8-0.85	9
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	0.8243	NPC473225
Intermediate Similarity	0.8228	NPC329117
Intermediate Similarity	0.8158	NPC320549
Intermediate Similarity	0.8158	NPC151018
Intermediate Similarity	0.8158	NPC58057
Intermediate Similarity	0.8158	NPC126642
Intermediate Similarity	0.8158	NPC156277
Intermediate Similarity	0.8052	NPC232112
Intermediate Similarity	0.8	NPC478128
Intermediate Similarity	0.7949	NPC254340
Intermediate Similarity	0.7901	NPC52951
Intermediate Similarity	0.7895	NPC196197
Intermediate Similarity	0.7895	NPC131892
Intermediate Similarity	0.7895	NPC6120
Intermediate Similarity	0.7895	NPC213178
Intermediate Similarity	0.7895	NPC327728
Intermediate Similarity	0.7875	NPC475031
Intermediate Similarity	0.7875	NPC23884
Intermediate Similarity	0.7848	NPC174964
Intermediate Similarity	0.7848	NPC273366
Intermediate Similarity	0.7848	NPC97534
Intermediate Similarity	0.7848	NPC195155
Intermediate Similarity	0.7792	NPC108131
Intermediate Similarity	0.7778	NPC185465
Intermediate Similarity	0.775	NPC472486
Intermediate Similarity	0.775	NPC5767
Intermediate Similarity	0.775	NPC472487
Intermediate Similarity	0.775	NPC4209
Intermediate Similarity	0.775	NPC475742
Intermediate Similarity	0.7733	NPC42060
Intermediate Similarity	0.7733	NPC268736
Intermediate Similarity	0.7733	NPC477931
Intermediate Similarity	0.7722	NPC167702
Intermediate Similarity	0.7722	NPC280026
Intermediate Similarity	0.7722	NPC472854
Intermediate Similarity	0.7692	NPC89310
Intermediate Similarity	0.7683	NPC320144
Intermediate Similarity	0.7662	NPC474962
Intermediate Similarity	0.7654	NPC264602
Intermediate Similarity	0.7654	NPC221420
Intermediate Similarity	0.7654	NPC207010
Intermediate Similarity	0.7654	NPC317913
Intermediate Similarity	0.7625	NPC125767
Intermediate Similarity	0.7625	NPC21220
Intermediate Similarity	0.7625	NPC212733
Intermediate Similarity	0.7619	NPC328007
Intermediate Similarity	0.7619	NPC317066
Intermediate Similarity	0.7595	NPC310766
Intermediate Similarity	0.759	NPC470609
Intermediate Similarity	0.7561	NPC34046
Intermediate Similarity	0.7561	NPC171426
Intermediate Similarity	0.7561	NPC324700
Intermediate Similarity	0.7561	NPC80089
Intermediate Similarity	0.7561	NPC224802
Intermediate Similarity	0.7529	NPC327451
Intermediate Similarity	0.75	NPC12933
Intermediate Similarity	0.75	NPC469745
Intermediate Similarity	0.75	NPC133922
Intermediate Similarity	0.747	NPC80891
Intermediate Similarity	0.747	NPC201276
Intermediate Similarity	0.7468	NPC469940
Intermediate Similarity	0.7468	NPC478103
Intermediate Similarity	0.7468	NPC473267
Intermediate Similarity	0.7468	NPC247195
Intermediate Similarity	0.7468	NPC472309
Intermediate Similarity	0.7442	NPC50438
Intermediate Similarity	0.7439	NPC477919
Intermediate Similarity	0.7439	NPC477918
Intermediate Similarity	0.7439	NPC298168
Intermediate Similarity	0.7439	NPC180199
Intermediate Similarity	0.7439	NPC143133
Intermediate Similarity	0.7436	NPC319671
Intermediate Similarity	0.7436	NPC476734
Intermediate Similarity	0.7436	NPC321732
Intermediate Similarity	0.7436	NPC324607
Intermediate Similarity	0.7436	NPC252032
Intermediate Similarity	0.7436	NPC469941
Intermediate Similarity	0.7412	NPC30583
Intermediate Similarity	0.7412	NPC61107
Intermediate Similarity	0.7412	NPC268040
Intermediate Similarity	0.7412	NPC289486
Intermediate Similarity	0.7407	NPC72444
Intermediate Similarity	0.7407	NPC24014
Intermediate Similarity	0.7407	NPC159789
Intermediate Similarity	0.7407	NPC27349
Intermediate Similarity	0.7407	NPC472311
Intermediate Similarity	0.7403	NPC474221
Intermediate Similarity	0.7403	NPC130459
Intermediate Similarity	0.7403	NPC478180
Intermediate Similarity	0.7381	NPC261616
Intermediate Similarity	0.7381	NPC472853
Intermediate Similarity	0.7375	NPC81759
Intermediate Similarity	0.7368	NPC19311
Intermediate Similarity	0.7368	NPC230047
Intermediate Similarity	0.7368	NPC477603
Intermediate Similarity	0.7349	NPC199965
Intermediate Similarity	0.7349	NPC476732
Intermediate Similarity	0.7342	NPC476731
Intermediate Similarity	0.7342	NPC477929
Intermediate Similarity	0.7308	NPC475977
Intermediate Similarity	0.7294	NPC58631
Intermediate Similarity	0.7284	NPC477930
Intermediate Similarity	0.7284	NPC162164
Intermediate Similarity	0.7284	NPC478130
Intermediate Similarity	0.7273	NPC476727
Intermediate Similarity	0.7273	NPC80700
Intermediate Similarity	0.7273	NPC476726
Intermediate Similarity	0.7262	NPC31302
Intermediate Similarity	0.7262	NPC215843
Intermediate Similarity	0.7262	NPC245029
Intermediate Similarity	0.725	NPC197701
Intermediate Similarity	0.7241	NPC471044
Intermediate Similarity	0.7241	NPC473336
Intermediate Similarity	0.7241	NPC319909
Intermediate Similarity	0.7241	NPC474996
Intermediate Similarity	0.7237	NPC128608
Intermediate Similarity	0.7229	NPC66105
Intermediate Similarity	0.7229	NPC112463
Intermediate Similarity	0.7222	NPC247312
Intermediate Similarity	0.7222	NPC271974
Intermediate Similarity	0.7222	NPC151464
Intermediate Similarity	0.7222	NPC143597
Intermediate Similarity	0.7215	NPC64466
Intermediate Similarity	0.7209	NPC121121
Intermediate Similarity	0.7195	NPC477934
Intermediate Similarity	0.7191	NPC263802
Intermediate Similarity	0.7191	NPC202937
Intermediate Similarity	0.7179	NPC41542
Intermediate Similarity	0.7179	NPC475172
Intermediate Similarity	0.716	NPC474123
Intermediate Similarity	0.716	NPC282905
Intermediate Similarity	0.716	NPC477229
Intermediate Similarity	0.716	NPC68426
Intermediate Similarity	0.7126	NPC217559
Intermediate Similarity	0.7126	NPC472744
Intermediate Similarity	0.7126	NPC292458
Intermediate Similarity	0.7126	NPC15821
Intermediate Similarity	0.7126	NPC475726
Intermediate Similarity	0.7126	NPC472743
Intermediate Similarity	0.7126	NPC268578
Intermediate Similarity	0.7125	NPC477850
Intermediate Similarity	0.7108	NPC108840
Intermediate Similarity	0.7108	NPC477601
Intermediate Similarity	0.7108	NPC246445
Intermediate Similarity	0.7108	NPC473916
Intermediate Similarity	0.7108	NPC477602
Intermediate Similarity	0.7108	NPC477932
Intermediate Similarity	0.7108	NPC477933
Intermediate Similarity	0.7105	NPC114891
Intermediate Similarity	0.7093	NPC77311
Intermediate Similarity	0.7089	NPC2568
Intermediate Similarity	0.7089	NPC260319
Intermediate Similarity	0.7089	NPC469724
Intermediate Similarity	0.7089	NPC474954
Intermediate Similarity	0.7089	NPC103647
Intermediate Similarity	0.7089	NPC100917
Intermediate Similarity	0.7089	NPC470956
Intermediate Similarity	0.7089	NPC281203
Intermediate Similarity	0.7089	NPC31187
Intermediate Similarity	0.7089	NPC180777
Intermediate Similarity	0.7083	NPC184819
Intermediate Similarity	0.7079	NPC472272
Intermediate Similarity	0.7073	NPC159325
Intermediate Similarity	0.7073	NPC168511
Intermediate Similarity	0.7073	NPC38426
Intermediate Similarity	0.7073	NPC130011
Intermediate Similarity	0.7059	NPC192744
Intermediate Similarity	0.7059	NPC201459
Intermediate Similarity	0.7045	NPC474233
Intermediate Similarity	0.7045	NPC474482
Intermediate Similarity	0.7045	NPC475745
Intermediate Similarity	0.7033	NPC61688
Intermediate Similarity	0.7027	NPC162685
Intermediate Similarity	0.7024	NPC474404
Intermediate Similarity	0.7011	NPC477935
Intermediate Similarity	0.7011	NPC145143
Intermediate Similarity	0.7011	NPC477936
Intermediate Similarity	0.7	NPC107919
Intermediate Similarity	0.7	NPC66407
Remote Similarity	0.6989	NPC475255
Remote Similarity	0.6988	NPC478105
Remote Similarity	0.6988	NPC267753
Remote Similarity	0.6977	NPC477851
Remote Similarity	0.6977	NPC164999
Remote Similarity	0.6974	NPC218585
Remote Similarity	0.6974	NPC148174
Remote Similarity	0.6974	NPC71460
Remote Similarity	0.6966	NPC76518
Remote Similarity	0.6966	NPC292553
Remote Similarity	0.6966	NPC478127
Remote Similarity	0.6962	NPC472984
Remote Similarity	0.6962	NPC48079
Remote Similarity	0.6957	NPC475056
Remote Similarity	0.6957	NPC46758
Remote Similarity	0.6944	NPC53245
Remote Similarity	0.6944	NPC288296
Remote Similarity	0.6941	NPC26029
Remote Similarity	0.6933	NPC95958
Remote Similarity	0.6923	NPC474719
Remote Similarity	0.6923	NPC317363

Drug Structure

NPD5364 OpenBabel08211706322D 30 33 0 0 1 0 0 0 0 0999 V2000 6.8712 1.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7088 0.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5344 -1.7724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8010 -1.3819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0760 -2.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9014 -3.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9741 -3.6908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0181 -0.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2931 -1.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1922 1.4798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4673 0.8276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3230 0.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8440 -1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5982 -0.4276 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1482 -1.7333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4232 -2.3861 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9453 -0.7790 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7709 -2.7376 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8440 -2.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1200 1.1784 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6704 -0.1262 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4959 -2.0848 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -2.9237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0474 0.8770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9746 -0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 0.9746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9746 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9746 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.7720 1.5295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 13 19 1 0 0 0 0 13 28 1 0 0 0 0 14 21 1 6 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 22 1 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 6 0 0 0 19 23 2 0 0 0 0 20 1 1 6 0 0 0 20 24 1 0 0 0 0 21 2 1 6 0 0 0 22 3 1 6 0 0 0 24 30 1 0 0 0 0 25 29 1 0 0 0 0 26 29 2 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 M CHG 1 25 -1 M END $$$$

External Identifiers

TTD	DIB015363
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	443.19
ALogP	0.0397
MLogP	3.11
XLogP	5.13
HDA	5
HBD	1
Rotatable Bonds	9
TPSA	128.18
RO5 Violation	1