NPASS drugs

Drug Information

Drug ID:	NPD4248
Drug Name:	SC-45662
Molecular Formula:	C20H32O4S
Canonical SMILES:	OC(=O)CO[C@@H]([C@H](Sc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)C)C
Standard InCHI:	InChI=1S/C20H32O4S/c1-12(24-11-17(21)22)13(2)25-14-9-15(19(3,4)5)18(23)16(10-14)20(6,7)8/h9-10,12-13,23H,11H2,1-8H3,(H,21,22)/t12-,13-/m1/s1
Standard InCHIKey:	ADVNUIUADIXWMI-CHWSQXEVSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4248

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	172
0.1-0.2	949
0.2-0.3	2238
0.3-0.4	7166
0.4-0.5	8400
0.5-0.6	10331
0.6-0.7	1624
0.7-0.8	10
0.8-0.85	0
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	0.7333	NPC206205
Intermediate Similarity	0.7231	NPC470039
Intermediate Similarity	0.7153	NPC160235
Intermediate Similarity	0.7143	NPC48525
Intermediate Similarity	0.7071	NPC478058
Intermediate Similarity	0.7068	NPC139946
Intermediate Similarity	0.7014	NPC217431
Intermediate Similarity	0.7007	NPC122117
Intermediate Similarity	0.7	NPC472919
Intermediate Similarity	0.7	NPC243677
Remote Similarity	0.6992	NPC63345
Remote Similarity	0.6981	NPC275837
Remote Similarity	0.696	NPC289769
Remote Similarity	0.695	NPC327070
Remote Similarity	0.6917	NPC75272
Remote Similarity	0.6917	NPC471954
Remote Similarity	0.6905	NPC144682
Remote Similarity	0.6892	NPC202743
Remote Similarity	0.6889	NPC228425
Remote Similarity	0.6884	NPC145023
Remote Similarity	0.6884	NPC610
Remote Similarity	0.6884	NPC175799
Remote Similarity	0.6884	NPC200988
Remote Similarity	0.6875	NPC474945
Remote Similarity	0.6875	NPC476022
Remote Similarity	0.6875	NPC55092
Remote Similarity	0.687	NPC303141
Remote Similarity	0.687	NPC219286
Remote Similarity	0.687	NPC99557
Remote Similarity	0.6866	NPC44732
Remote Similarity	0.6861	NPC474486
Remote Similarity	0.6857	NPC328485
Remote Similarity	0.6853	NPC10154
Remote Similarity	0.6853	NPC265413
Remote Similarity	0.6842	NPC31274
Remote Similarity	0.6835	NPC86198
Remote Similarity	0.6831	NPC325301
Remote Similarity	0.6831	NPC469927
Remote Similarity	0.6828	NPC473993
Remote Similarity	0.6824	NPC173034
Remote Similarity	0.6824	NPC302844
Remote Similarity	0.6822	NPC225506
Remote Similarity	0.6815	NPC308689
Remote Similarity	0.6813	NPC213224
Remote Similarity	0.6812	NPC123559
Remote Similarity	0.6797	NPC3218
Remote Similarity	0.6791	NPC326187
Remote Similarity	0.6788	NPC474114
Remote Similarity	0.6788	NPC473931
Remote Similarity	0.6788	NPC12656
Remote Similarity	0.6788	NPC114918
Remote Similarity	0.6788	NPC474050
Remote Similarity	0.6786	NPC109371
Remote Similarity	0.6786	NPC476020
Remote Similarity	0.6786	NPC470215
Remote Similarity	0.6786	NPC470214
Remote Similarity	0.6786	NPC70084
Remote Similarity	0.6783	NPC14141
Remote Similarity	0.6781	NPC476024
Remote Similarity	0.6765	NPC26615
Remote Similarity	0.6744	NPC128723
Remote Similarity	0.6744	NPC252821
Remote Similarity	0.6744	NPC122005
Remote Similarity	0.6736	NPC469568
Remote Similarity	0.6736	NPC474532
Remote Similarity	0.6718	NPC470202
Remote Similarity	0.6718	NPC269212
Remote Similarity	0.6715	NPC190212
Remote Similarity	0.6715	NPC296144
Remote Similarity	0.6715	NPC28784
Remote Similarity	0.6714	NPC203124
Remote Similarity	0.6714	NPC309434
Remote Similarity	0.6713	NPC121168
Remote Similarity	0.6693	NPC152415
Remote Similarity	0.669	NPC164852
Remote Similarity	0.669	NPC137416
Remote Similarity	0.6689	NPC163169
Remote Similarity	0.6689	NPC123
Remote Similarity	0.6667	NPC41851
Remote Similarity	0.6667	NPC473137
Remote Similarity	0.6667	NPC474130
Remote Similarity	0.6667	NPC469509
Remote Similarity	0.6667	NPC236981
Remote Similarity	0.6667	NPC323074
Remote Similarity	0.6667	NPC306074
Remote Similarity	0.6645	NPC272907
Remote Similarity	0.6645	NPC2681
Remote Similarity	0.6644	NPC474944
Remote Similarity	0.6643	NPC320864
Remote Similarity	0.6641	NPC101025
Remote Similarity	0.6641	NPC252105
Remote Similarity	0.6641	NPC222146
Remote Similarity	0.6641	NPC471578
Remote Similarity	0.6623	NPC470617
Remote Similarity	0.6623	NPC470616
Remote Similarity	0.6622	NPC131684
Remote Similarity	0.6622	NPC30174
Remote Similarity	0.6622	NPC86257
Remote Similarity	0.6622	NPC288290
Remote Similarity	0.6621	NPC474803
Remote Similarity	0.6621	NPC231767
Remote Similarity	0.662	NPC477037
Remote Similarity	0.662	NPC325544
Remote Similarity	0.662	NPC318581
Remote Similarity	0.662	NPC473136
Remote Similarity	0.662	NPC478121
Remote Similarity	0.6618	NPC208229
Remote Similarity	0.6618	NPC183700
Remote Similarity	0.6615	NPC171843
Remote Similarity	0.6599	NPC257947
Remote Similarity	0.6599	NPC66331
Remote Similarity	0.6599	NPC471077
Remote Similarity	0.6597	NPC46586
Remote Similarity	0.6597	NPC475192
Remote Similarity	0.6597	NPC204535
Remote Similarity	0.6594	NPC264558
Remote Similarity	0.6593	NPC262365
Remote Similarity	0.6591	NPC160382
Remote Similarity	0.6591	NPC62351
Remote Similarity	0.6585	NPC186595
Remote Similarity	0.6581	NPC27518
Remote Similarity	0.6581	NPC304110
Remote Similarity	0.6575	NPC477213
Remote Similarity	0.6575	NPC127975
Remote Similarity	0.6573	NPC470849
Remote Similarity	0.6573	NPC241001
Remote Similarity	0.6573	NPC470848
Remote Similarity	0.6571	NPC92
Remote Similarity	0.6571	NPC469663
Remote Similarity	0.6571	NPC477137
Remote Similarity	0.6571	NPC38893
Remote Similarity	0.6571	NPC308311
Remote Similarity	0.6571	NPC281277
Remote Similarity	0.6569	NPC470355
Remote Similarity	0.6567	NPC136962
Remote Similarity	0.6565	NPC469481
Remote Similarity	0.6562	NPC477206
Remote Similarity	0.6561	NPC477207
Remote Similarity	0.6558	NPC182249
Remote Similarity	0.6558	NPC76032
Remote Similarity	0.6558	NPC139243
Remote Similarity	0.6558	NPC116742
Remote Similarity	0.6558	NPC132723
Remote Similarity	0.6556	NPC19719
Remote Similarity	0.6556	NPC477280
Remote Similarity	0.6556	NPC476282
Remote Similarity	0.6556	NPC477281
Remote Similarity	0.6547	NPC197513
Remote Similarity	0.6545	NPC46067
Remote Similarity	0.6544	NPC282855
Remote Similarity	0.6544	NPC473524
Remote Similarity	0.6544	NPC26013
Remote Similarity	0.6538	NPC77492
Remote Similarity	0.6536	NPC476699
Remote Similarity	0.6533	NPC258073
Remote Similarity	0.6533	NPC312341
Remote Similarity	0.6533	NPC108553
Remote Similarity	0.6531	NPC204579
Remote Similarity	0.6528	NPC249340
Remote Similarity	0.6528	NPC31936
Remote Similarity	0.6528	NPC162935
Remote Similarity	0.6525	NPC76308
Remote Similarity	0.6525	NPC325295
Remote Similarity	0.6525	NPC477136
Remote Similarity	0.6525	NPC174087
Remote Similarity	0.6522	NPC199462
Remote Similarity	0.6522	NPC98372
Remote Similarity	0.6522	NPC228988
Remote Similarity	0.6522	NPC474310
Remote Similarity	0.6519	NPC126707
Remote Similarity	0.6519	NPC228737
Remote Similarity	0.6516	NPC155192
Remote Similarity	0.6516	NPC271494
Remote Similarity	0.6516	NPC473591
Remote Similarity	0.6515	NPC51015
Remote Similarity	0.6513	NPC11266
Remote Similarity	0.6512	NPC8392
Remote Similarity	0.6512	NPC246679
Remote Similarity	0.651	NPC59654
Remote Similarity	0.651	NPC271832
Remote Similarity	0.6508	NPC70436
Remote Similarity	0.6507	NPC20443
Remote Similarity	0.6507	NPC470008
Remote Similarity	0.6507	NPC60517
Remote Similarity	0.6507	NPC474237
Remote Similarity	0.6507	NPC146886
Remote Similarity	0.6503	NPC260832
Remote Similarity	0.6503	NPC475245
Remote Similarity	0.6503	NPC135467
Remote Similarity	0.65	NPC233669
Remote Similarity	0.65	NPC35797
Remote Similarity	0.65	NPC192948
Remote Similarity	0.65	NPC147179
Remote Similarity	0.6497	NPC252133
Remote Similarity	0.6497	NPC204644
Remote Similarity	0.6496	NPC132720
Remote Similarity	0.6493	NPC47284
Remote Similarity	0.6493	NPC138942
Remote Similarity	0.649	NPC323379
Remote Similarity	0.649	NPC327204

Drug Structure

NPD4248 OpenBabel08211704332D 27 27 0 0 1 0 0 0 0 0999 V2000 4.3301 0.5000 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 -1.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 -0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 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 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 3.4641 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 2 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 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 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 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 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 2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 19 1 0 0 0 0 4 19 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 20 1 0 0 0 0 8 20 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 14 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 11 24 1 0 0 0 0 12 1 1 6 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 13 2 1 1 0 0 0 13 25 1 0 0 0 0 14 25 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007053
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	368.20
ALogP	2.6488
MLogP	3.11
XLogP	5.674
HDA	3
HBD	2
Rotatable Bonds	18
TPSA	92.06
RO5 Violation	1