NPASS drugs

Drug Information

Drug ID:	NPD881
Drug Name:
Molecular Formula:	C12H21NO20S3
Canonical SMILES:	OC1O[C@H](COS(=O)(=O)[O-])C([C@@H](C1NS(=O)(=O)[O-])O)O[C@@H]1OC(C(=O)[O-])C([C@@H](C1OS(=O)(=O)[O-])O)O
Standard InCHI:	InChI=1S/C12H21NO20S3/c14-4-3(13-34(20,21)22)11(19)30-2(1-29-35(23,24)25)7(4)31-12-9(33-36(26,27)28)6(16)5(15)8(32-12)10(17)18/h2-9,11-16,19H,1H2,(H,17,18)(H,20,21,22)(H,23,24,25)(H,26,27,28)/p-4/t2-,3?,4-,5?,6+,7?,8?,9?,11?,12-/m1/s1
Standard InCHIKey:	OHJKXVLJWUPWQG-IUYNYSEKSA-J
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD881

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	209
0.1-0.2	4293
0.2-0.3	15087
0.3-0.4	8575
0.4-0.5	2383
0.5-0.6	282
0.6-0.7	56
0.7-0.8	5
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	0.7391	NPC305261
Intermediate Similarity	0.7264	NPC188453
Intermediate Similarity	0.7264	NPC42320
Intermediate Similarity	0.7245	NPC83839
Intermediate Similarity	0.7158	NPC318258
Remote Similarity	0.6972	NPC221148
Remote Similarity	0.6889	NPC32148
Remote Similarity	0.6887	NPC160066
Remote Similarity	0.6863	NPC292345
Remote Similarity	0.6804	NPC70574
Remote Similarity	0.68	NPC192025
Remote Similarity	0.68	NPC253975
Remote Similarity	0.68	NPC125253
Remote Similarity	0.6778	NPC322801
Remote Similarity	0.6778	NPC129100
Remote Similarity	0.6778	NPC291650
Remote Similarity	0.6701	NPC98750
Remote Similarity	0.6667	NPC36927
Remote Similarity	0.6667	NPC271772
Remote Similarity	0.6667	NPC315969
Remote Similarity	0.6602	NPC43850
Remote Similarity	0.6602	NPC123746
Remote Similarity	0.6602	NPC314007
Remote Similarity	0.6602	NPC477060
Remote Similarity	0.6602	NPC314408
Remote Similarity	0.6602	NPC470282
Remote Similarity	0.66	NPC263058
Remote Similarity	0.6531	NPC316807
Remote Similarity	0.6505	NPC306838
Remote Similarity	0.6505	NPC313552
Remote Similarity	0.6491	NPC137453
Remote Similarity	0.6476	NPC176381
Remote Similarity	0.6476	NPC195969
Remote Similarity	0.6465	NPC83248
Remote Similarity	0.6465	NPC100204
Remote Similarity	0.6449	NPC315334
Remote Similarity	0.6444	NPC317651
Remote Similarity	0.6444	NPC258690
Remote Similarity	0.6442	NPC214376
Remote Similarity	0.6436	NPC165119
Remote Similarity	0.6429	NPC227622
Remote Similarity	0.64	NPC219340
Remote Similarity	0.6389	NPC470283
Remote Similarity	0.6355	NPC270005
Remote Similarity	0.6355	NPC208537
Remote Similarity	0.6355	NPC328646
Remote Similarity	0.62	NPC150557
Remote Similarity	0.6182	NPC330590
Remote Similarity	0.6179	NPC67917
Remote Similarity	0.6179	NPC314268
Remote Similarity	0.6179	NPC477515
Remote Similarity	0.6179	NPC313802
Remote Similarity	0.6129	NPC76881
Remote Similarity	0.6129	NPC12040
Remote Similarity	0.6105	NPC250619
Remote Similarity	0.6087	NPC268243
Remote Similarity	0.6078	NPC471420
Remote Similarity	0.6042	NPC327486
Remote Similarity	0.6042	NPC223174
Remote Similarity	0.6042	NPC327753
Remote Similarity	0.6032	NPC94319
Remote Similarity	0.5965	NPC315036
Remote Similarity	0.5938	NPC50228
Remote Similarity	0.5938	NPC97736
Remote Similarity	0.5926	NPC470284
Remote Similarity	0.5914	NPC88898
Remote Similarity	0.5914	NPC106216
Remote Similarity	0.5905	NPC320936
Remote Similarity	0.5889	NPC220922
Remote Similarity	0.5876	NPC241265
Remote Similarity	0.5876	NPC211428
Remote Similarity	0.5876	NPC285003
Remote Similarity	0.5859	NPC169085
Remote Similarity	0.5859	NPC9763
Remote Similarity	0.5859	NPC39266
Remote Similarity	0.5859	NPC325750
Remote Similarity	0.5859	NPC163812
Remote Similarity	0.5859	NPC315783
Remote Similarity	0.5859	NPC225748
Remote Similarity	0.5826	NPC471628
Remote Similarity	0.5826	NPC56298
Remote Similarity	0.5824	NPC320032
Remote Similarity	0.5761	NPC68974
Remote Similarity	0.5745	NPC325773
Remote Similarity	0.5714	NPC269318
Remote Similarity	0.5714	NPC173328
Remote Similarity	0.5714	NPC477347
Remote Similarity	0.5714	NPC238056
Remote Similarity	0.5714	NPC475270
Remote Similarity	0.5714	NPC476087
Remote Similarity	0.5714	NPC475327
Remote Similarity	0.5714	NPC186992
Remote Similarity	0.5714	NPC297768
Remote Similarity	0.5714	NPC475667
Remote Similarity	0.5714	NPC475918
Remote Similarity	0.57	NPC206823
Remote Similarity	0.5692	NPC284651
Remote Similarity	0.5686	NPC477350
Remote Similarity	0.567	NPC206601
Remote Similarity	0.5652	NPC322855
Remote Similarity	0.5631	NPC314968
Remote Similarity	0.5631	NPC314772
Remote Similarity	0.5631	NPC476782
Remote Similarity	0.5631	NPC216883
Remote Similarity	0.5631	NPC476783
Remote Similarity	0.5631	NPC476781
Remote Similarity	0.5607	NPC472352
Remote Similarity	0.5607	NPC477332
Remote Similarity	0.5607	NPC60849
Remote Similarity	0.5606	NPC314282
Remote Similarity	0.56	NPC185084

Drug Structure

NPD881 OpenBabel08201723412D 41 42 0 0 1 0 0 0 0 0999 V2000 -3.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 2.5981 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5000 0.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5000 4.3301 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -6.0000 3.4641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0000 1.7321 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.5000 4.3301 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -5.5000 2.5981 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 1.7321 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.5000 2.5981 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0000 3.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 6.0622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 5.1962 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.0000 1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 5 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 -1.5000 5.3301 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.5000 4.3301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 3.3301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0000 0.7321 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -8.0000 1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0000 2.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 4.3301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 3.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 1.7321 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 -1.5000 4.3301 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.0000 1.7321 0.0000 S 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 -4.0000 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0000 5.1962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 4.3301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 1 1 1 0 0 0 2 7 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 7 1 0 0 0 0 4 14 1 1 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 6 9 1 0 0 0 0 6 16 1 1 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 1 0 0 0 12 32 1 0 0 0 0 13 34 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 19 41 1 0 0 0 0 20 34 1 0 0 0 0 21 34 2 0 0 0 0 22 34 2 0 0 0 0 23 35 1 0 0 0 0 24 35 2 0 0 0 0 25 35 2 0 0 0 0 26 36 1 0 0 0 0 27 36 2 0 0 0 0 28 36 2 0 0 0 0 29 35 1 0 0 0 0 33 36 1 0 0 0 0 M CHG 4 18 -1 20 -1 23 -1 26 -1 M END $$$$

External Identifiers

TTD	DNAP001475
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	25244225
ChEBI
CAS Number

Drug Properties

Molecular Weight	590.95
ALogP	-7.5594
MLogP	0.14
XLogP	-8.02
HDA	21
HBD	5
Rotatable Bonds	18
TPSA	375.97
RO5 Violation	1