NPASS drugs

Drug Information

Drug ID:	NPD4228
Drug Name:	OBP-801
Molecular Formula:	C20H31N3O6S2
Canonical SMILES:	O=C1O[C@@H]2/C=C/CCSSC[C@H](C(=N[C@@H]([C@H](C1)O)C(C)C)O)N=C([C@H](N=C(C2)O)C)O
Standard InCHI:	InChI=1S/C20H31N3O6S2/c1-11(2)18-15(24)9-17(26)29-13-6-4-5-7-30-31-10-14(20(28)23-18)22-19(27)12(3)21-16(25)8-13/h4,6,11-15,18,24H,5,7-10H2,1-3H3,(H,21,25)(H,22,27)(H,23,28)/b6-4+/t12-,13-,14-,15+,18-/m1/s1
Standard InCHIKey:	XFLBOEMFLGLWFF-HDXRNPEWSA-N
Max Developmental Stage:	Discovery
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4228

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	44
0.1-0.2	267
0.2-0.3	3801
0.3-0.4	16537
0.4-0.5	8051
0.5-0.6	2079
0.6-0.7	106
0.7-0.8	4
0.8-0.85	0
0.85-0.9	1
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
High Similarity	0.89	NPC329305
Intermediate Similarity	0.717	NPC474873
Intermediate Similarity	0.7043	NPC201968
Intermediate Similarity	0.7018	NPC50694
Intermediate Similarity	0.701	NPC474312
Remote Similarity	0.6964	NPC127578
Remote Similarity	0.6863	NPC39290
Remote Similarity	0.6863	NPC159369
Remote Similarity	0.6818	NPC74035
Remote Similarity	0.6757	NPC101106
Remote Similarity	0.6757	NPC135216
Remote Similarity	0.6726	NPC474891
Remote Similarity	0.6667	NPC316242
Remote Similarity	0.6637	NPC471636
Remote Similarity	0.6637	NPC287572
Remote Similarity	0.6636	NPC72401
Remote Similarity	0.6636	NPC325339
Remote Similarity	0.6598	NPC478017
Remote Similarity	0.6598	NPC127526
Remote Similarity	0.6598	NPC315535
Remote Similarity	0.6598	NPC315131
Remote Similarity	0.6571	NPC319473
Remote Similarity	0.6552	NPC273215
Remote Similarity	0.6552	NPC279383
Remote Similarity	0.6552	NPC295444
Remote Similarity	0.6552	NPC268327
Remote Similarity	0.6549	NPC250187
Remote Similarity	0.6545	NPC313234
Remote Similarity	0.6518	NPC14537
Remote Similarity	0.6514	NPC132931
Remote Similarity	0.6514	NPC234542
Remote Similarity	0.6491	NPC475150
Remote Similarity	0.6491	NPC474969
Remote Similarity	0.6491	NPC476034
Remote Similarity	0.648	NPC477793
Remote Similarity	0.648	NPC329919
Remote Similarity	0.646	NPC271269
Remote Similarity	0.646	NPC473252
Remote Similarity	0.6455	NPC473224
Remote Similarity	0.6429	NPC469895
Remote Similarity	0.6429	NPC473984
Remote Similarity	0.6422	NPC167380
Remote Similarity	0.641	NPC469865
Remote Similarity	0.6356	NPC475988
Remote Similarity	0.6333	NPC147707
Remote Similarity	0.633	NPC121857
Remote Similarity	0.6316	NPC154601
Remote Similarity	0.6316	NPC475918
Remote Similarity	0.6306	NPC233932
Remote Similarity	0.6303	NPC103391
Remote Similarity	0.6303	NPC472536
Remote Similarity	0.6303	NPC471645
Remote Similarity	0.6293	NPC473578
Remote Similarity	0.6293	NPC298484
Remote Similarity	0.6286	NPC193386
Remote Similarity	0.6277	NPC478256
Remote Similarity	0.6275	NPC228638
Remote Similarity	0.6273	NPC476344
Remote Similarity	0.6271	NPC474995
Remote Similarity	0.6263	NPC474833
Remote Similarity	0.6261	NPC251330
Remote Similarity	0.625	NPC477554
Remote Similarity	0.6239	NPC189764
Remote Similarity	0.6228	NPC64168
Remote Similarity	0.6228	NPC205176
Remote Similarity	0.6218	NPC273814
Remote Similarity	0.6198	NPC477553
Remote Similarity	0.6186	NPC29501
Remote Similarity	0.6186	NPC476875
Remote Similarity	0.6182	NPC175614
Remote Similarity	0.6182	NPC123141
Remote Similarity	0.6154	NPC261380
Remote Similarity	0.6154	NPC24389
Remote Similarity	0.6148	NPC477555
Remote Similarity	0.6146	NPC474590
Remote Similarity	0.6146	NPC126061
Remote Similarity	0.614	NPC80439
Remote Similarity	0.614	NPC474563
Remote Similarity	0.614	NPC173690
Remote Similarity	0.614	NPC6271
Remote Similarity	0.614	NPC279833
Remote Similarity	0.6126	NPC4834
Remote Similarity	0.6106	NPC175531
Remote Similarity	0.6105	NPC291196
Remote Similarity	0.6105	NPC103712
Remote Similarity	0.6102	NPC113012
Remote Similarity	0.6102	NPC122926
Remote Similarity	0.6091	NPC50902
Remote Similarity	0.6091	NPC233273
Remote Similarity	0.6091	NPC150041
Remote Similarity	0.6091	NPC205546
Remote Similarity	0.608	NPC478016
Remote Similarity	0.608	NPC478014
Remote Similarity	0.608	NPC478015
Remote Similarity	0.6068	NPC307903
Remote Similarity	0.6068	NPC140251
Remote Similarity	0.6058	NPC158756
Remote Similarity	0.6053	NPC128501
Remote Similarity	0.605	NPC12270
Remote Similarity	0.604	NPC321728
Remote Similarity	0.604	NPC99651
Remote Similarity	0.6036	NPC475503
Remote Similarity	0.6034	NPC472615
Remote Similarity	0.6033	NPC474984
Remote Similarity	0.602	NPC288086
Remote Similarity	0.6017	NPC474725
Remote Similarity	0.6016	NPC201889
Remote Similarity	0.6016	NPC106791
Remote Similarity	0.6	NPC470755
Remote Similarity	0.6	NPC275100
Remote Similarity	0.6	NPC474812
Remote Similarity	0.5983	NPC271562
Remote Similarity	0.5983	NPC475800
Remote Similarity	0.5982	NPC475646
Remote Similarity	0.5982	NPC265662
Remote Similarity	0.5966	NPC251122
Remote Similarity	0.5966	NPC477997
Remote Similarity	0.5965	NPC188785
Remote Similarity	0.5962	NPC131669
Remote Similarity	0.5962	NPC145748
Remote Similarity	0.5962	NPC95478
Remote Similarity	0.5962	NPC473390
Remote Similarity	0.5962	NPC155670
Remote Similarity	0.5962	NPC16488
Remote Similarity	0.596	NPC473948
Remote Similarity	0.5952	NPC80150
Remote Similarity	0.5952	NPC273185
Remote Similarity	0.5948	NPC472616
Remote Similarity	0.5943	NPC258824
Remote Similarity	0.5943	NPC261721
Remote Similarity	0.5943	NPC469910
Remote Similarity	0.5938	NPC280065
Remote Similarity	0.5938	NPC45060
Remote Similarity	0.5932	NPC70235
Remote Similarity	0.5918	NPC43219
Remote Similarity	0.5917	NPC30911
Remote Similarity	0.5917	NPC316984
Remote Similarity	0.5905	NPC227051
Remote Similarity	0.5905	NPC477199
Remote Similarity	0.59	NPC472594
Remote Similarity	0.59	NPC49392
Remote Similarity	0.59	NPC190400
Remote Similarity	0.5897	NPC201128
Remote Similarity	0.5887	NPC235625
Remote Similarity	0.5882	NPC475210
Remote Similarity	0.5876	NPC472017
Remote Similarity	0.5876	NPC315199
Remote Similarity	0.5872	NPC319021
Remote Similarity	0.587	NPC273614
Remote Similarity	0.587	NPC55376
Remote Similarity	0.5868	NPC474497
Remote Similarity	0.5865	NPC85772
Remote Similarity	0.5865	NPC477487
Remote Similarity	0.5865	NPC26624
Remote Similarity	0.5865	NPC229825
Remote Similarity	0.5865	NPC89555
Remote Similarity	0.5865	NPC474252
Remote Similarity	0.5862	NPC215988
Remote Similarity	0.5862	NPC55336
Remote Similarity	0.5862	NPC476877
Remote Similarity	0.5859	NPC86064
Remote Similarity	0.5859	NPC160493
Remote Similarity	0.5849	NPC255307
Remote Similarity	0.5842	NPC116177
Remote Similarity	0.5842	NPC320630
Remote Similarity	0.5842	NPC7563
Remote Similarity	0.5842	NPC281296
Remote Similarity	0.584	NPC67917
Remote Similarity	0.584	NPC313802
Remote Similarity	0.584	NPC314268
Remote Similarity	0.584	NPC169328
Remote Similarity	0.584	NPC477515
Remote Similarity	0.5833	NPC476803
Remote Similarity	0.5833	NPC473985
Remote Similarity	0.5833	NPC195435
Remote Similarity	0.5833	NPC28348
Remote Similarity	0.5833	NPC196073
Remote Similarity	0.5833	NPC209327
Remote Similarity	0.5833	NPC475808
Remote Similarity	0.5833	NPC475819
Remote Similarity	0.5833	NPC474298
Remote Similarity	0.5833	NPC273508
Remote Similarity	0.5833	NPC249713
Remote Similarity	0.5833	NPC474299
Remote Similarity	0.5833	NPC476805
Remote Similarity	0.5827	NPC193753
Remote Similarity	0.5827	NPC160222
Remote Similarity	0.5826	NPC316250
Remote Similarity	0.5818	NPC314500
Remote Similarity	0.5818	NPC472264
Remote Similarity	0.5816	NPC316185
Remote Similarity	0.5816	NPC315897
Remote Similarity	0.581	NPC40746
Remote Similarity	0.581	NPC169575
Remote Similarity	0.581	NPC52923
Remote Similarity	0.5804	NPC314009
Remote Similarity	0.5804	NPC54905
Remote Similarity	0.5802	NPC164476
Remote Similarity	0.5802	NPC471471
Remote Similarity	0.58	NPC199445

Drug Structure

NPD4228 OpenBabel08211704332D 35 36 0 0 1 0 0 0 0 0999 V2000 -1.5181 4.9144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0036 5.7901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9360 -1.6992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6236 0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6249 -0.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4984 1.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7497 0.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4922 0.9610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7471 4.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5080 4.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0630 -0.6970 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4978 2.0225 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8758 1.5146 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8723 3.5356 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9940 0.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6220 3.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0024 4.0406 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0725 -0.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8764 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1173 -0.5746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6272 0.4827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0016 3.0303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8729 2.5255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7466 -0.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5058 4.0483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5056 -1.1438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7512 3.0289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6228 2.5268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8749 -0.5043 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 -0.1315 2.4193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7065 -0.3351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5121 -1.0572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0639 3.9891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 11 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 7 30 1 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 10 31 1 0 0 0 0 12 3 1 6 0 0 0 12 19 1 0 0 0 0 12 21 1 0 0 0 0 13 6 1 6 0 0 0 13 29 1 0 0 0 0 14 10 1 6 0 0 0 14 20 1 0 0 0 0 14 22 1 0 0 0 0 15 18 1 0 0 0 0 15 24 1 6 0 0 0 16 21 2 3 0 0 0 16 25 1 0 0 0 0 17 26 2 0 0 0 0 17 29 1 0 0 0 0 18 11 1 6 0 0 0 18 23 1 0 0 0 0 19 22 2 3 0 0 0 19 27 1 0 0 0 0 20 23 2 3 0 0 0 20 28 1 0 0 0 0 24 32 1 0 0 0 0 25 33 1 0 0 0 0 27 34 1 0 0 0 0 28 35 1 0 0 0 0 30 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010300
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	473.17
ALogP	0.7043
MLogP	2.45
XLogP	1.328
HDA	9
HBD	4
Rotatable Bonds	8
TPSA	194.9
RO5 Violation	0