NPASS drugs

Drug Information

Drug ID:	NPD4235
Drug Name:
Molecular Formula:	C20H31NO3S
Canonical SMILES:	CCN1CCC(=Cc2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)S1(=O)=O
Standard InCHI:	InChI=1S/C20H31NO3S/c1-8-21-10-9-15(25(21,23)24)11-14-12-16(19(2,3)4)18(22)17(13-14)20(5,6)7/h11-13,22H,8-10H2,1-7H3
Standard InCHIKey:	HFWZBWTWCKQUCB-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4235

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	105
0.1-0.2	1061
0.2-0.3	2901
0.3-0.4	9740
0.4-0.5	7376
0.5-0.6	8210
0.6-0.7	1377
0.7-0.8	119
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	0.8018	NPC144682
Intermediate Similarity	0.7895	NPC225506
Intermediate Similarity	0.7807	NPC252821
Intermediate Similarity	0.7807	NPC122005
Intermediate Similarity	0.7778	NPC99557
Intermediate Similarity	0.7778	NPC219286
Intermediate Similarity	0.7768	NPC289769
Intermediate Similarity	0.7583	NPC470039
Intermediate Similarity	0.7568	NPC70436
Intermediate Similarity	0.7565	NPC77492
Intermediate Similarity	0.7544	NPC8392
Intermediate Similarity	0.75	NPC128723
Intermediate Similarity	0.7479	NPC138942
Intermediate Similarity	0.7458	NPC269212
Intermediate Similarity	0.7458	NPC168829
Intermediate Similarity	0.7456	NPC316301
Intermediate Similarity	0.7456	NPC152415
Intermediate Similarity	0.7456	NPC27323
Intermediate Similarity	0.7436	NPC155847
Intermediate Similarity	0.7436	NPC211885
Intermediate Similarity	0.7436	NPC289381
Intermediate Similarity	0.7434	NPC204210
Intermediate Similarity	0.7434	NPC306074
Intermediate Similarity	0.7395	NPC288411
Intermediate Similarity	0.7391	NPC222146
Intermediate Similarity	0.735	NPC92730
Intermediate Similarity	0.7339	NPC228425
Intermediate Similarity	0.7333	NPC243677
Intermediate Similarity	0.7317	NPC13482
Intermediate Similarity	0.7317	NPC474149
Intermediate Similarity	0.7281	NPC270547
Intermediate Similarity	0.7281	NPC155908
Intermediate Similarity	0.7273	NPC231705
Intermediate Similarity	0.7273	NPC271274
Intermediate Similarity	0.7265	NPC225464
Intermediate Similarity	0.7258	NPC176279
Intermediate Similarity	0.7258	NPC260323
Intermediate Similarity	0.7257	NPC242240
Intermediate Similarity	0.7257	NPC123273
Intermediate Similarity	0.7257	NPC280347
Intermediate Similarity	0.7257	NPC98772
Intermediate Similarity	0.7257	NPC177420
Intermediate Similarity	0.7257	NPC318325
Intermediate Similarity	0.7241	NPC26244
Intermediate Similarity	0.7236	NPC258056
Intermediate Similarity	0.7227	NPC51015
Intermediate Similarity	0.7227	NPC252105
Intermediate Similarity	0.7213	NPC228737
Intermediate Similarity	0.7213	NPC151477
Intermediate Similarity	0.7213	NPC142297
Intermediate Similarity	0.7203	NPC299762
Intermediate Similarity	0.7203	NPC33675
Intermediate Similarity	0.72	NPC250323
Intermediate Similarity	0.7193	NPC55561
Intermediate Similarity	0.719	NPC47284
Intermediate Similarity	0.719	NPC303141
Intermediate Similarity	0.7179	NPC473388
Intermediate Similarity	0.7177	NPC296683
Intermediate Similarity	0.7177	NPC141782
Intermediate Similarity	0.7168	NPC113460
Intermediate Similarity	0.7168	NPC25493
Intermediate Similarity	0.7167	NPC108497
Intermediate Similarity	0.7167	NPC178902
Intermediate Similarity	0.7165	NPC192948
Intermediate Similarity	0.7165	NPC35797
Intermediate Similarity	0.7155	NPC128062
Intermediate Similarity	0.7155	NPC151715
Intermediate Similarity	0.7154	NPC262365
Intermediate Similarity	0.7154	NPC61885
Intermediate Similarity	0.7154	NPC63698
Intermediate Similarity	0.7131	NPC53740
Intermediate Similarity	0.7131	NPC477814
Intermediate Similarity	0.7131	NPC21594
Intermediate Similarity	0.7131	NPC310456
Intermediate Similarity	0.713	NPC304541
Intermediate Similarity	0.712	NPC95716
Intermediate Similarity	0.7111	NPC268763
Intermediate Similarity	0.7111	NPC66177
Intermediate Similarity	0.7111	NPC8305
Intermediate Similarity	0.7109	NPC38893
Intermediate Similarity	0.7109	NPC477137
Intermediate Similarity	0.7109	NPC308311
Intermediate Similarity	0.7109	NPC471668
Intermediate Similarity	0.7105	NPC258219
Intermediate Similarity	0.7087	NPC195922
Intermediate Similarity	0.7087	NPC268160
Intermediate Similarity	0.708	NPC407
Intermediate Similarity	0.708	NPC184169
Intermediate Similarity	0.708	NPC23167
Intermediate Similarity	0.708	NPC307235
Intermediate Similarity	0.7073	NPC320439
Intermediate Similarity	0.7069	NPC55903
Intermediate Similarity	0.7063	NPC46940
Intermediate Similarity	0.7054	NPC477136
Intermediate Similarity	0.7054	NPC172219
Intermediate Similarity	0.7054	NPC304510
Intermediate Similarity	0.7049	NPC117115
Intermediate Similarity	0.704	NPC44732
Intermediate Similarity	0.7034	NPC216520
Intermediate Similarity	0.7034	NPC132271
Intermediate Similarity	0.7034	NPC292730
Intermediate Similarity	0.7034	NPC82664
Intermediate Similarity	0.7031	NPC147179
Intermediate Similarity	0.7031	NPC469719
Intermediate Similarity	0.7025	NPC470202
Intermediate Similarity	0.7016	NPC306295
Intermediate Similarity	0.7016	NPC96224
Intermediate Similarity	0.7016	NPC24101
Intermediate Similarity	0.7008	NPC263753
Intermediate Similarity	0.7008	NPC141003
Intermediate Similarity	0.7008	NPC35344
Intermediate Similarity	0.7007	NPC89769
Intermediate Similarity	0.7007	NPC126859
Intermediate Similarity	0.7007	NPC259665
Intermediate Similarity	0.7	NPC72729
Intermediate Similarity	0.7	NPC471671
Intermediate Similarity	0.7	NPC248396
Intermediate Similarity	0.7	NPC154030
Intermediate Similarity	0.7	NPC48730
Intermediate Similarity	0.7	NPC129373
Remote Similarity	0.6992	NPC54765
Remote Similarity	0.6992	NPC469913
Remote Similarity	0.6992	NPC155072
Remote Similarity	0.6991	NPC155393
Remote Similarity	0.6991	NPC197783
Remote Similarity	0.6985	NPC17374
Remote Similarity	0.6984	NPC225679
Remote Similarity	0.6984	NPC470770
Remote Similarity	0.6984	NPC322753
Remote Similarity	0.6984	NPC151537
Remote Similarity	0.6984	NPC4493
Remote Similarity	0.6984	NPC77772
Remote Similarity	0.6984	NPC308689
Remote Similarity	0.6984	NPC266937
Remote Similarity	0.6984	NPC476632
Remote Similarity	0.6984	NPC165770
Remote Similarity	0.6983	NPC45040
Remote Similarity	0.6977	NPC474358
Remote Similarity	0.6977	NPC154511
Remote Similarity	0.6977	NPC92
Remote Similarity	0.6977	NPC308828
Remote Similarity	0.6977	NPC247858
Remote Similarity	0.6977	NPC474387
Remote Similarity	0.6977	NPC257540
Remote Similarity	0.6977	NPC469663
Remote Similarity	0.6977	NPC219112
Remote Similarity	0.6977	NPC137496
Remote Similarity	0.6975	NPC107619
Remote Similarity	0.6975	NPC79241
Remote Similarity	0.6975	NPC6597
Remote Similarity	0.6975	NPC152097
Remote Similarity	0.6967	NPC120719
Remote Similarity	0.6967	NPC272029
Remote Similarity	0.696	NPC58865
Remote Similarity	0.696	NPC75272
Remote Similarity	0.696	NPC471954
Remote Similarity	0.6953	NPC107240
Remote Similarity	0.6953	NPC12656
Remote Similarity	0.6947	NPC126002
Remote Similarity	0.6947	NPC93071
Remote Similarity	0.6947	NPC469644
Remote Similarity	0.6942	NPC471578
Remote Similarity	0.6942	NPC101025
Remote Similarity	0.6942	NPC477685
Remote Similarity	0.6942	NPC472585
Remote Similarity	0.694	NPC307020
Remote Similarity	0.6934	NPC124802
Remote Similarity	0.6929	NPC177962
Remote Similarity	0.6929	NPC43525
Remote Similarity	0.6929	NPC62867
Remote Similarity	0.6929	NPC286222
Remote Similarity	0.6929	NPC98372
Remote Similarity	0.6929	NPC471179
Remote Similarity	0.6929	NPC228988
Remote Similarity	0.6923	NPC271440
Remote Similarity	0.6923	NPC147284
Remote Similarity	0.6923	NPC16030
Remote Similarity	0.6923	NPC94139
Remote Similarity	0.6923	NPC138117
Remote Similarity	0.6923	NPC3358
Remote Similarity	0.6923	NPC210497
Remote Similarity	0.6923	NPC162314
Remote Similarity	0.6923	NPC306884
Remote Similarity	0.6923	NPC174087
Remote Similarity	0.6923	NPC325292
Remote Similarity	0.6917	NPC80027
Remote Similarity	0.6917	NPC78119
Remote Similarity	0.6917	NPC132078
Remote Similarity	0.6917	NPC260775
Remote Similarity	0.6917	NPC216468
Remote Similarity	0.6917	NPC125732
Remote Similarity	0.6917	NPC51333
Remote Similarity	0.6912	NPC476353
Remote Similarity	0.6911	NPC474839
Remote Similarity	0.6905	NPC132720
Remote Similarity	0.6905	NPC224870
Remote Similarity	0.6903	NPC175313
Remote Similarity	0.6903	NPC248817
Remote Similarity	0.6903	NPC286904
Remote Similarity	0.6899	NPC213

Drug Structure

NPD4235 OpenBabel08211704332D 26 27 0 0 0 0 0 0 0 0999 V2000 2.0704 -0.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0116 3.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5116 2.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 3.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7437 -0.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7437 -0.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1097 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6637 0.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 2.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2437 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 0.7431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2437 1.9067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -0.9511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 -0.7431 0.0000 O 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 -6.1097 1.4067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 19 1 0 0 0 0 3 19 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 6 20 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 10 21 1 0 0 0 0 11 14 1 0 0 0 0 11 15 2 3 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 17 2 0 0 0 0 15 25 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 22 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 25 2 0 0 0 0 24 25 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002534
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	57370228
ChEBI
CAS Number

Drug Properties

Molecular Weight	365.20
ALogP	1.8129
MLogP	3.11
XLogP	4.962
HDA	3
HBD	1
Rotatable Bonds	12
TPSA	65.99
RO5 Violation	0