NPASS drugs

Drug Information

Drug ID:	NPD8012
Drug Name:
Molecular Formula:	C36H42O12S2
Canonical SMILES:	O=C(C(c1ccc(cc1)C(C(=O)Oc1ccc(cc1)S(=O)(=O)CC(C(=O)O)(C)C)(C)C)(C)C)Oc1ccc(cc1)S(=O)(=O)CC(C(=O)O)(C)C
Standard InCHI:	InChI=1S/C36H42O12S2/c1-33(2,29(37)38)21-49(43,44)27-17-13-25(14-18-27)47-31(41)35(5,6)23-9-11-24(12-10-23)36(7,8)32(42)48-26-15-19-28(20-16-26)50(45,46)22-34(3,4)30(39)40/h9-20H,21-22H2,1-8H3,(H,37,38)(H,39,40)
Standard InCHIKey:	HVXFLNJFYRWDQU-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8012

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	236
0.1-0.2	1318
0.2-0.3	2680
0.3-0.4	8319
0.4-0.5	5845
0.5-0.6	9288
0.6-0.7	3192
0.7-0.8	12
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	0.7394	NPC51345
Intermediate Similarity	0.7192	NPC264976
Intermediate Similarity	0.719	NPC2989
Intermediate Similarity	0.7152	NPC265335
Intermediate Similarity	0.7133	NPC89630
Intermediate Similarity	0.7124	NPC238309
Intermediate Similarity	0.7107	NPC476191
Intermediate Similarity	0.7107	NPC79372
Intermediate Similarity	0.7059	NPC176590
Intermediate Similarity	0.7032	NPC258073
Intermediate Similarity	0.7027	NPC474874
Intermediate Similarity	0.702	NPC470008
Remote Similarity	0.6968	NPC475102
Remote Similarity	0.6968	NPC249425
Remote Similarity	0.6933	NPC474599
Remote Similarity	0.6908	NPC111088
Remote Similarity	0.6899	NPC213122
Remote Similarity	0.6897	NPC109241
Remote Similarity	0.689	NPC71739
Remote Similarity	0.6883	NPC161322
Remote Similarity	0.6863	NPC88403
Remote Similarity	0.6863	NPC137416
Remote Similarity	0.6863	NPC249836
Remote Similarity	0.6853	NPC234639
Remote Similarity	0.6853	NPC259554
Remote Similarity	0.6852	NPC155552
Remote Similarity	0.6846	NPC234956
Remote Similarity	0.6845	NPC309979
Remote Similarity	0.6845	NPC307780
Remote Similarity	0.6842	NPC472888
Remote Similarity	0.6832	NPC202260
Remote Similarity	0.6824	NPC23559
Remote Similarity	0.6821	NPC145990
Remote Similarity	0.6818	NPC128321
Remote Similarity	0.6813	NPC474610
Remote Similarity	0.68	NPC31314
Remote Similarity	0.68	NPC168050
Remote Similarity	0.6797	NPC107846
Remote Similarity	0.6797	NPC140521
Remote Similarity	0.6797	NPC78446
Remote Similarity	0.6792	NPC27394
Remote Similarity	0.679	NPC71903
Remote Similarity	0.6779	NPC293424
Remote Similarity	0.6776	NPC473464
Remote Similarity	0.6776	NPC476332
Remote Similarity	0.677	NPC471542
Remote Similarity	0.6768	NPC470273
Remote Similarity	0.6759	NPC233238
Remote Similarity	0.6757	NPC33717
Remote Similarity	0.6748	NPC170812
Remote Similarity	0.6748	NPC183642
Remote Similarity	0.6748	NPC310370
Remote Similarity	0.6732	NPC473942
Remote Similarity	0.6731	NPC2596
Remote Similarity	0.6728	NPC307883
Remote Similarity	0.6726	NPC146388
Remote Similarity	0.6712	NPC280760
Remote Similarity	0.6711	NPC45794
Remote Similarity	0.671	NPC474476
Remote Similarity	0.6708	NPC21797
Remote Similarity	0.6708	NPC472881
Remote Similarity	0.6708	NPC194847
Remote Similarity	0.6707	NPC472410
Remote Similarity	0.6706	NPC48671
Remote Similarity	0.669	NPC473393
Remote Similarity	0.6689	NPC193193
Remote Similarity	0.6688	NPC241354
Remote Similarity	0.6688	NPC229113
Remote Similarity	0.6688	NPC206028
Remote Similarity	0.6687	NPC76312
Remote Similarity	0.6687	NPC260152
Remote Similarity	0.6687	NPC169942
Remote Similarity	0.6686	NPC125709
Remote Similarity	0.6686	NPC292385
Remote Similarity	0.6667	NPC44606
Remote Similarity	0.6667	NPC12305
Remote Similarity	0.6667	NPC36354
Remote Similarity	0.6667	NPC307289
Remote Similarity	0.6667	NPC311219
Remote Similarity	0.6648	NPC476200
Remote Similarity	0.6648	NPC192258
Remote Similarity	0.6647	NPC55463
Remote Similarity	0.6647	NPC166116
Remote Similarity	0.6647	NPC140133
Remote Similarity	0.6647	NPC146211
Remote Similarity	0.6646	NPC61499
Remote Similarity	0.6646	NPC173569
Remote Similarity	0.6646	NPC477874
Remote Similarity	0.6646	NPC29599
Remote Similarity	0.6645	NPC322569
Remote Similarity	0.6644	NPC19290
Remote Similarity	0.6643	NPC1065
Remote Similarity	0.6627	NPC113790
Remote Similarity	0.6627	NPC471876
Remote Similarity	0.6627	NPC471852
Remote Similarity	0.6626	NPC471070
Remote Similarity	0.6626	NPC471072
Remote Similarity	0.6626	NPC471071
Remote Similarity	0.6625	NPC472591
Remote Similarity	0.6625	NPC287533
Remote Similarity	0.6624	NPC226661
Remote Similarity	0.6623	NPC42657
Remote Similarity	0.6623	NPC98748
Remote Similarity	0.6623	NPC320287
Remote Similarity	0.6622	NPC221275
Remote Similarity	0.6609	NPC36077
Remote Similarity	0.6607	NPC60389
Remote Similarity	0.6607	NPC211565
Remote Similarity	0.6605	NPC249817
Remote Similarity	0.6605	NPC223616
Remote Similarity	0.6605	NPC307401
Remote Similarity	0.6604	NPC125153
Remote Similarity	0.659	NPC3898
Remote Similarity	0.6588	NPC146014
Remote Similarity	0.6588	NPC261322
Remote Similarity	0.6588	NPC212257
Remote Similarity	0.6587	NPC125617
Remote Similarity	0.6587	NPC290038
Remote Similarity	0.6587	NPC295696
Remote Similarity	0.6584	NPC4982
Remote Similarity	0.6584	NPC5310
Remote Similarity	0.6584	NPC176814
Remote Similarity	0.6584	NPC68779
Remote Similarity	0.6584	NPC300776
Remote Similarity	0.6581	NPC75432
Remote Similarity	0.6581	NPC221798
Remote Similarity	0.6581	NPC474237
Remote Similarity	0.6577	NPC296526
Remote Similarity	0.6577	NPC322358
Remote Similarity	0.6571	NPC313375
Remote Similarity	0.6571	NPC314725
Remote Similarity	0.6571	NPC328122
Remote Similarity	0.6566	NPC24075
Remote Similarity	0.6564	NPC216940
Remote Similarity	0.6564	NPC471068
Remote Similarity	0.6564	NPC471069
Remote Similarity	0.6564	NPC475482
Remote Similarity	0.6564	NPC198621
Remote Similarity	0.6564	NPC22676
Remote Similarity	0.6562	NPC472882
Remote Similarity	0.6561	NPC95034
Remote Similarity	0.6561	NPC142087
Remote Similarity	0.6561	NPC223807
Remote Similarity	0.6561	NPC428300
Remote Similarity	0.6558	NPC188997
Remote Similarity	0.6556	NPC311091
Remote Similarity	0.6556	NPC471033
Remote Similarity	0.6554	NPC140346
Remote Similarity	0.6554	NPC174311
Remote Similarity	0.6552	NPC7059
Remote Similarity	0.655	NPC475460
Remote Similarity	0.655	NPC261659
Remote Similarity	0.655	NPC119252
Remote Similarity	0.655	NPC118033
Remote Similarity	0.6548	NPC178627
Remote Similarity	0.6548	NPC469935
Remote Similarity	0.6548	NPC29577
Remote Similarity	0.6543	NPC298900
Remote Similarity	0.6543	NPC475011
Remote Similarity	0.6543	NPC113295
Remote Similarity	0.6541	NPC86774
Remote Similarity	0.6541	NPC32463
Remote Similarity	0.6541	NPC327457
Remote Similarity	0.6538	NPC4164
Remote Similarity	0.6538	NPC3221
Remote Similarity	0.6538	NPC170749
Remote Similarity	0.6533	NPC128249
Remote Similarity	0.6533	NPC470860
Remote Similarity	0.6532	NPC469888
Remote Similarity	0.6529	NPC105415
Remote Similarity	0.6529	NPC95526
Remote Similarity	0.6529	NPC475848
Remote Similarity	0.6529	NPC253591
Remote Similarity	0.6529	NPC474306
Remote Similarity	0.6527	NPC251372
Remote Similarity	0.6527	NPC36181
Remote Similarity	0.6527	NPC471028
Remote Similarity	0.6527	NPC160378
Remote Similarity	0.6524	NPC148738
Remote Similarity	0.6524	NPC73078
Remote Similarity	0.6524	NPC248287
Remote Similarity	0.6524	NPC234548
Remote Similarity	0.6524	NPC319870
Remote Similarity	0.6524	NPC327612
Remote Similarity	0.6517	NPC277618
Remote Similarity	0.6516	NPC470887
Remote Similarity	0.6516	NPC261992
Remote Similarity	0.6516	NPC93730
Remote Similarity	0.6514	NPC123153
Remote Similarity	0.6514	NPC67197
Remote Similarity	0.6513	NPC35744
Remote Similarity	0.6513	NPC471449
Remote Similarity	0.6513	NPC54243
Remote Similarity	0.6512	NPC475579
Remote Similarity	0.6512	NPC294511
Remote Similarity	0.6512	NPC133856
Remote Similarity	0.6512	NPC473773
Remote Similarity	0.6512	NPC121615
Remote Similarity	0.6512	NPC56635
Remote Similarity	0.6509	NPC237208

Drug Structure

NPD8012 OpenBabel08211712032D 52 54 0 0 0 0 0 0 0 0999 V2000 2.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6340 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 3.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 4.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 6.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 8.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 8.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 6.0000 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 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 6.0000 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 6.9282 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2942 4.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 7.0000 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 6.9282 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2942 2.9019 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 3.4641 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 3.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2942 2.9019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 2.0359 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 3.4641 6.0000 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 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 6.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 7.5000 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 7.7942 5.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -1.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7942 2.0359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 33 1 0 0 0 0 3 34 1 0 0 0 0 4 34 1 0 0 0 0 5 35 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 8 36 1 0 0 0 0 9 11 1 0 0 0 0 9 23 2 0 0 0 0 10 12 2 0 0 0 0 10 23 1 0 0 0 0 11 24 2 0 0 0 0 12 24 1 0 0 0 0 13 17 1 0 0 0 0 13 25 2 0 0 0 0 14 18 2 0 0 0 0 14 25 1 0 0 0 0 15 19 1 0 0 0 0 15 26 2 0 0 0 0 16 20 2 0 0 0 0 16 26 1 0 0 0 0 17 27 2 0 0 0 0 18 27 1 0 0 0 0 19 28 2 0 0 0 0 20 28 1 0 0 0 0 21 33 1 0 0 0 0 21 49 1 0 0 0 0 22 34 1 0 0 0 0 22 50 1 0 0 0 0 23 35 1 0 0 0 0 24 36 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 29 33 1 0 0 0 0 29 37 2 0 0 0 0 29 38 1 0 0 0 0 30 34 1 0 0 0 0 30 39 2 0 0 0 0 30 40 1 0 0 0 0 31 35 1 0 0 0 0 31 41 2 0 0 0 0 31 47 1 0 0 0 0 32 36 1 0 0 0 0 32 42 2 0 0 0 0 32 48 1 0 0 0 0 38 51 1 0 0 0 0 40 52 1 0 0 0 0 43 49 2 0 0 0 0 44 49 2 0 0 0 0 45 50 2 0 0 0 0 46 50 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000395
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9875205
ChEBI
CAS Number

Drug Properties

Molecular Weight	730.21
ALogP	2.1678
MLogP	3.88
XLogP	6.622
HDA	10
HBD	2
Rotatable Bonds	26
TPSA	212.24
RO5 Violation	2