NPASS drugs

Drug Information

Drug ID:	NPD2255
Drug Name:	Dermatan Sulfate
Molecular Formula:	C16H27NO15S
Canonical SMILES:	OC[C@H]1O[C@@H](OC)[C@@H]([C@H]([C@H]1OS(=O)(=O)O)O[C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)OC)N=C(O)C
Standard InCHI:	InChI=1S/C16H27NO15S/c1-5(19)17-7-11(10(32-33(24,25)26)6(4-18)29-15(7)28-3)30-16-9(21)8(20)12(27-2)13(31-16)14(22)23/h6-13,15-16,18,20-21H,4H2,1-3H3,(H,17,19)(H,22,23)(H,24,25,26)/t6-,7-,8-,9-,10+,11-,12+,13-,15-,16-/m1/s1
Standard InCHIKey:	FPJHWYCPAOPVIV-VOZMEZHOSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2255

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	154
0.1-0.2	3081
0.2-0.3	14419
0.3-0.4	9609
0.4-0.5	3085
0.5-0.6	475
0.6-0.7	56
0.7-0.8	8
0.8-0.85	3
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	0.8273	NPC305261
Intermediate Similarity	0.8218	NPC188453
Intermediate Similarity	0.8218	NPC42320
Intermediate Similarity	0.7835	NPC292345
Intermediate Similarity	0.7717	NPC316807
Intermediate Similarity	0.7426	NPC270005
Intermediate Similarity	0.7426	NPC208537
Intermediate Similarity	0.7282	NPC470283
Intermediate Similarity	0.7033	NPC223174
Intermediate Similarity	0.7033	NPC327753
Intermediate Similarity	0.7033	NPC327486
Remote Similarity	0.6961	NPC470284
Remote Similarity	0.6875	NPC137453
Remote Similarity	0.6832	NPC83839
Remote Similarity	0.6818	NPC227622
Remote Similarity	0.6813	NPC32148
Remote Similarity	0.6637	NPC475918
Remote Similarity	0.6607	NPC221148
Remote Similarity	0.6566	NPC318258
Remote Similarity	0.65	NPC471420
Remote Similarity	0.6465	NPC150557
Remote Similarity	0.6449	NPC328646
Remote Similarity	0.6422	NPC330590
Remote Similarity	0.6413	NPC12040
Remote Similarity	0.6413	NPC76881
Remote Similarity	0.6408	NPC253975
Remote Similarity	0.6408	NPC125253
Remote Similarity	0.6408	NPC476523
Remote Similarity	0.6408	NPC192025
Remote Similarity	0.6374	NPC258690
Remote Similarity	0.6374	NPC317651
Remote Similarity	0.6238	NPC70574
Remote Similarity	0.6226	NPC470282
Remote Similarity	0.6216	NPC160066
Remote Similarity	0.6211	NPC97736
Remote Similarity	0.6211	NPC250619
Remote Similarity	0.6211	NPC50228
Remote Similarity	0.62	NPC314968
Remote Similarity	0.62	NPC314772
Remote Similarity	0.6165	NPC145899
Remote Similarity	0.6146	NPC211428
Remote Similarity	0.6146	NPC241265
Remote Similarity	0.6146	NPC285003
Remote Similarity	0.6142	NPC284651
Remote Similarity	0.6139	NPC98750
Remote Similarity	0.6132	NPC306838
Remote Similarity	0.6117	NPC36927
Remote Similarity	0.6117	NPC271772
Remote Similarity	0.6106	NPC474952
Remote Similarity	0.609	NPC75318
Remote Similarity	0.6075	NPC314007
Remote Similarity	0.6075	NPC314408
Remote Similarity	0.6075	NPC477060
Remote Similarity	0.6075	NPC43850
Remote Similarity	0.6075	NPC123746
Remote Similarity	0.6074	NPC243680
Remote Similarity	0.6074	NPC200788
Remote Similarity	0.6063	NPC325750
Remote Similarity	0.6022	NPC268243
Remote Similarity	0.6019	NPC219340
Remote Similarity	0.6017	NPC59589
Remote Similarity	0.6015	NPC76999
Remote Similarity	0.6	NPC129100
Remote Similarity	0.6	NPC291650
Remote Similarity	0.6	NPC475603
Remote Similarity	0.6	NPC322801
Remote Similarity	0.6	NPC61894
Remote Similarity	0.5985	NPC172365
Remote Similarity	0.5985	NPC210729
Remote Similarity	0.5985	NPC82931
Remote Similarity	0.5984	NPC94319
Remote Similarity	0.5981	NPC313552
Remote Similarity	0.598	NPC473984
Remote Similarity	0.5963	NPC195969
Remote Similarity	0.5963	NPC176381
Remote Similarity	0.5962	NPC315969
Remote Similarity	0.596	NPC169085
Remote Similarity	0.596	NPC206823
Remote Similarity	0.596	NPC163812
Remote Similarity	0.596	NPC225748
Remote Similarity	0.596	NPC9763
Remote Similarity	0.596	NPC39266
Remote Similarity	0.594	NPC119794
Remote Similarity	0.594	NPC73829
Remote Similarity	0.5938	NPC206601
Remote Similarity	0.5934	NPC320032
Remote Similarity	0.5926	NPC214376
Remote Similarity	0.5922	NPC83248
Remote Similarity	0.5922	NPC100204
Remote Similarity	0.5905	NPC263058
Remote Similarity	0.5905	NPC165119
Remote Similarity	0.5896	NPC477072
Remote Similarity	0.5891	NPC313342
Remote Similarity	0.5891	NPC314451
Remote Similarity	0.5891	NPC314512
Remote Similarity	0.5891	NPC313333
Remote Similarity	0.5865	NPC475472
Remote Similarity	0.5857	NPC475892
Remote Similarity	0.5852	NPC280941
Remote Similarity	0.5852	NPC235772
Remote Similarity	0.5851	NPC325773
Remote Similarity	0.5849	NPC155670
Remote Similarity	0.5849	NPC145748
Remote Similarity	0.5849	NPC95478
Remote Similarity	0.5833	NPC477728
Remote Similarity	0.5824	NPC220922
Remote Similarity	0.5818	NPC39290
Remote Similarity	0.5818	NPC159369
Remote Similarity	0.5814	NPC314629
Remote Similarity	0.581	NPC238056
Remote Similarity	0.581	NPC186992
Remote Similarity	0.581	NPC476087
Remote Similarity	0.581	NPC475327
Remote Similarity	0.581	NPC269318
Remote Similarity	0.581	NPC477347
Remote Similarity	0.581	NPC475667
Remote Similarity	0.581	NPC475270
Remote Similarity	0.581	NPC297768
Remote Similarity	0.581	NPC173328
Remote Similarity	0.5809	NPC472430
Remote Similarity	0.5804	NPC315334
Remote Similarity	0.5802	NPC314282
Remote Similarity	0.5798	NPC201128
Remote Similarity	0.5794	NPC227051
Remote Similarity	0.5786	NPC475394
Remote Similarity	0.5786	NPC475584
Remote Similarity	0.5786	NPC475152
Remote Similarity	0.5784	NPC477350
Remote Similarity	0.5778	NPC318142
Remote Similarity	0.5776	NPC315036
Remote Similarity	0.5772	NPC261750
Remote Similarity	0.5772	NPC1111
Remote Similarity	0.5761	NPC322855
Remote Similarity	0.5755	NPC47135
Remote Similarity	0.5748	NPC67917
Remote Similarity	0.5748	NPC314268
Remote Similarity	0.5748	NPC477515
Remote Similarity	0.5748	NPC313802
Remote Similarity	0.5735	NPC472428
Remote Similarity	0.5729	NPC471761
Remote Similarity	0.5729	NPC471760
Remote Similarity	0.5729	NPC190418
Remote Similarity	0.5728	NPC476782
Remote Similarity	0.5728	NPC476781
Remote Similarity	0.5728	NPC476783
Remote Similarity	0.5728	NPC216883
Remote Similarity	0.5714	NPC474299
Remote Similarity	0.5714	NPC474298
Remote Similarity	0.5714	NPC475808
Remote Similarity	0.5714	NPC28348
Remote Similarity	0.5714	NPC316205
Remote Similarity	0.5714	NPC473985
Remote Similarity	0.5714	NPC315387
Remote Similarity	0.5714	NPC6531
Remote Similarity	0.5701	NPC477332
Remote Similarity	0.5701	NPC472352
Remote Similarity	0.5701	NPC60849
Remote Similarity	0.57	NPC477641
Remote Similarity	0.57	NPC185419
Remote Similarity	0.57	NPC320865
Remote Similarity	0.57	NPC477643
Remote Similarity	0.57	NPC184550
Remote Similarity	0.5683	NPC265908
Remote Similarity	0.568	NPC259586
Remote Similarity	0.5676	NPC477729
Remote Similarity	0.5673	NPC281563
Remote Similarity	0.5673	NPC477320
Remote Similarity	0.5673	NPC477325
Remote Similarity	0.5673	NPC109887
Remote Similarity	0.5673	NPC113745
Remote Similarity	0.5673	NPC477329
Remote Similarity	0.5673	NPC477330
Remote Similarity	0.5673	NPC146380
Remote Similarity	0.5673	NPC477328
Remote Similarity	0.5673	NPC477323
Remote Similarity	0.5673	NPC477326
Remote Similarity	0.5673	NPC475425
Remote Similarity	0.5657	NPC477642
Remote Similarity	0.5652	NPC189629
Remote Similarity	0.5649	NPC204639
Remote Similarity	0.5645	NPC60432
Remote Similarity	0.5644	NPC291228
Remote Similarity	0.5644	NPC308096
Remote Similarity	0.5641	NPC56298
Remote Similarity	0.5641	NPC471628
Remote Similarity	0.5641	NPC225978
Remote Similarity	0.5641	NPC271207
Remote Similarity	0.5641	NPC255175
Remote Similarity	0.5641	NPC206711
Remote Similarity	0.5635	NPC30196
Remote Similarity	0.5635	NPC222481
Remote Similarity	0.5635	NPC470621
Remote Similarity	0.5631	NPC472594
Remote Similarity	0.563	NPC316401
Remote Similarity	0.563	NPC139585
Remote Similarity	0.5625	NPC139782
Remote Similarity	0.5625	NPC209047
Remote Similarity	0.5625	NPC242503
Remote Similarity	0.5625	NPC43074
Remote Similarity	0.5625	NPC74672

Drug Structure

NPD2255 OpenBabel08211701392D 39 40 0 0 1 0 0 0 0 0999 V2000 0.0000 -4.0000 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 -3.4641 -4.0000 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 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 2 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 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 -4.0000 0.0000 N 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 -5.5000 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 1.7321 -4.0000 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 -1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 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 -2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 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 -3.4641 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 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 -1.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 27 1 0 0 0 0 3 28 1 0 0 0 0 4 18 1 0 0 0 0 5 17 2 3 0 0 0 5 19 1 0 0 0 0 6 4 1 6 0 0 0 6 10 1 0 0 0 0 6 29 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 7 17 1 1 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 20 1 6 0 0 0 9 16 1 0 0 0 0 9 21 1 1 0 0 0 10 11 1 0 0 0 0 10 32 1 6 0 0 0 11 30 1 6 0 0 0 12 13 1 0 0 0 0 12 27 1 1 0 0 0 13 14 1 1 0 0 0 13 31 1 0 0 0 0 14 22 2 0 0 0 0 14 23 1 0 0 0 0 15 28 1 6 0 0 0 15 29 1 0 0 0 0 16 30 1 6 0 0 0 16 31 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 23 38 1 0 0 0 0 24 33 1 0 0 0 0 24 39 1 0 0 0 0 25 33 2 0 0 0 0 26 33 2 0 0 0 0 32 33 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	505.11
ALogP	-3.1134
MLogP	1.35
XLogP	-4.359
HDA	16
HBD	6
Rotatable Bonds	18
TPSA	248.71
RO5 Violation	2