NPASS drugs

Drug Information

Drug ID:	NPD7976
Drug Name:
Molecular Formula:	C35H54O4S2
Canonical SMILES:	OC(=O)CCCOc1c(cc(cc1C(C)(C)C)SC(Sc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)(C)C)C(C)(C)C
Standard InCHI:	InChI=1S/C35H54O4S2/c1-31(2,3)24-18-22(19-25(29(24)38)32(4,5)6)40-35(13,14)41-23-20-26(33(7,8)9)30(27(21-23)34(10,11)12)39-17-15-16-28(36)37/h18-21,38H,15-17H2,1-14H3,(H,36,37)
Standard InCHIKey:	YHFUPQNXMNMQAK-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7976

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	201
0.1-0.2	1170
0.2-0.3	2459
0.3-0.4	7049
0.4-0.5	7172
0.5-0.6	6759
0.6-0.7	6008
0.7-0.8	72
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	0.7552	NPC474237
Intermediate Similarity	0.7432	NPC258073
Intermediate Similarity	0.7365	NPC475102
Intermediate Similarity	0.7347	NPC176590
Intermediate Similarity	0.7324	NPC31314
Intermediate Similarity	0.731	NPC89630
Intermediate Similarity	0.7292	NPC302211
Intermediate Similarity	0.7279	NPC95034
Intermediate Similarity	0.7279	NPC142087
Intermediate Similarity	0.7267	NPC317601
Intermediate Similarity	0.7267	NPC329427
Intermediate Similarity	0.7261	NPC71739
Intermediate Similarity	0.7248	NPC249425
Intermediate Similarity	0.7203	NPC193193
Intermediate Similarity	0.7197	NPC474599
Intermediate Similarity	0.7192	NPC276962
Intermediate Similarity	0.7192	NPC190086
Intermediate Similarity	0.7181	NPC59654
Intermediate Similarity	0.7171	NPC27394
Intermediate Similarity	0.7162	NPC473993
Intermediate Similarity	0.7161	NPC79372
Intermediate Similarity	0.7133	NPC234956
Intermediate Similarity	0.7133	NPC32152
Intermediate Similarity	0.7133	NPC475880
Intermediate Similarity	0.7124	NPC281169
Intermediate Similarity	0.7124	NPC291119
Intermediate Similarity	0.7123	NPC261992
Intermediate Similarity	0.7115	NPC310370
Intermediate Similarity	0.7115	NPC183642
Intermediate Similarity	0.7113	NPC263754
Intermediate Similarity	0.7113	NPC183154
Intermediate Similarity	0.7103	NPC251259
Intermediate Similarity	0.7097	NPC265335
Intermediate Similarity	0.7092	NPC51345
Intermediate Similarity	0.7086	NPC474143
Intermediate Similarity	0.7086	NPC474246
Intermediate Similarity	0.7083	NPC474131
Intermediate Similarity	0.7083	NPC232295
Intermediate Similarity	0.7075	NPC78446
Intermediate Similarity	0.7075	NPC147896
Intermediate Similarity	0.7075	NPC470008
Intermediate Similarity	0.7071	NPC141003
Intermediate Similarity	0.7071	NPC35344
Intermediate Similarity	0.7067	NPC93962
Intermediate Similarity	0.7067	NPC238309
Intermediate Similarity	0.7067	NPC271832
Intermediate Similarity	0.7055	NPC150026
Intermediate Similarity	0.7055	NPC473464
Intermediate Similarity	0.7055	NPC46586
Intermediate Similarity	0.7055	NPC188997
Intermediate Similarity	0.7055	NPC204535
Intermediate Similarity	0.7055	NPC476332
Intermediate Similarity	0.7042	NPC33717
Intermediate Similarity	0.7042	NPC69539
Intermediate Similarity	0.7039	NPC251549
Intermediate Similarity	0.7034	NPC131868
Intermediate Similarity	0.7027	NPC81641
Intermediate Similarity	0.7027	NPC249836
Intermediate Similarity	0.7027	NPC279118
Intermediate Similarity	0.7027	NPC320847
Intermediate Similarity	0.702	NPC2989
Intermediate Similarity	0.702	NPC32463
Intermediate Similarity	0.7013	NPC161856
Intermediate Similarity	0.7013	NPC475011
Intermediate Similarity	0.7013	NPC51087
Intermediate Similarity	0.7007	NPC474130
Intermediate Similarity	0.7	NPC219923
Intermediate Similarity	0.7	NPC98372
Intermediate Similarity	0.7	NPC53986
Intermediate Similarity	0.7	NPC471608
Intermediate Similarity	0.7	NPC81261
Intermediate Similarity	0.7	NPC38664
Remote Similarity	0.6993	NPC238176
Remote Similarity	0.6993	NPC187993
Remote Similarity	0.6981	NPC471824
Remote Similarity	0.6974	NPC181497
Remote Similarity	0.6974	NPC271945
Remote Similarity	0.6972	NPC296526
Remote Similarity	0.6968	NPC115861
Remote Similarity	0.6968	NPC194847
Remote Similarity	0.6968	NPC21797
Remote Similarity	0.6966	NPC474874
Remote Similarity	0.6962	NPC131971
Remote Similarity	0.6959	NPC140521
Remote Similarity	0.6957	NPC211565
Remote Similarity	0.6957	NPC60389
Remote Similarity	0.6954	NPC206028
Remote Similarity	0.6943	NPC76312
Remote Similarity	0.6937	NPC295696
Remote Similarity	0.6937	NPC108994
Remote Similarity	0.6937	NPC106126
Remote Similarity	0.6933	NPC66331
Remote Similarity	0.6933	NPC257947
Remote Similarity	0.6928	NPC289624
Remote Similarity	0.6928	NPC27578
Remote Similarity	0.6923	NPC98804
Remote Similarity	0.6918	NPC474154
Remote Similarity	0.6918	NPC322569
Remote Similarity	0.6918	NPC45663
Remote Similarity	0.6918	NPC164852
Remote Similarity	0.6914	NPC236166
Remote Similarity	0.6913	NPC477213
Remote Similarity	0.6913	NPC102540
Remote Similarity	0.6913	NPC103420
Remote Similarity	0.6913	NPC17809
Remote Similarity	0.6913	NPC137416
Remote Similarity	0.6913	NPC188022
Remote Similarity	0.6913	NPC285040
Remote Similarity	0.6908	NPC27187
Remote Similarity	0.6908	NPC196621
Remote Similarity	0.6908	NPC470225
Remote Similarity	0.6903	NPC475029
Remote Similarity	0.6903	NPC476018
Remote Similarity	0.6899	NPC170812
Remote Similarity	0.6899	NPC155552
Remote Similarity	0.6897	NPC98748
Remote Similarity	0.6897	NPC163036
Remote Similarity	0.6897	NPC471449
Remote Similarity	0.6897	NPC264976
Remote Similarity	0.6892	NPC320287
Remote Similarity	0.6887	NPC274717
Remote Similarity	0.6886	NPC186595
Remote Similarity	0.6883	NPC211352
Remote Similarity	0.6883	NPC472591
Remote Similarity	0.6883	NPC31849
Remote Similarity	0.6883	NPC83535
Remote Similarity	0.6879	NPC475028
Remote Similarity	0.6879	NPC476025
Remote Similarity	0.6879	NPC199462
Remote Similarity	0.6871	NPC48623
Remote Similarity	0.6871	NPC168707
Remote Similarity	0.6867	NPC50315
Remote Similarity	0.6867	NPC128321
Remote Similarity	0.6867	NPC26879
Remote Similarity	0.6867	NPC283049
Remote Similarity	0.6867	NPC230479
Remote Similarity	0.6867	NPC276212
Remote Similarity	0.6864	NPC145990
Remote Similarity	0.6863	NPC129106
Remote Similarity	0.6863	NPC17343
Remote Similarity	0.6863	NPC293203
Remote Similarity	0.6863	NPC118683
Remote Similarity	0.6863	NPC12875
Remote Similarity	0.6863	NPC268917
Remote Similarity	0.6863	NPC206224
Remote Similarity	0.6863	NPC150011
Remote Similarity	0.6863	NPC196765
Remote Similarity	0.6863	NPC164574
Remote Similarity	0.6863	NPC164804
Remote Similarity	0.6863	NPC236014
Remote Similarity	0.6863	NPC228369
Remote Similarity	0.6863	NPC153019
Remote Similarity	0.6863	NPC211413
Remote Similarity	0.6863	NPC250727
Remote Similarity	0.6863	NPC280653
Remote Similarity	0.6863	NPC244888
Remote Similarity	0.6863	NPC68205
Remote Similarity	0.6863	NPC118114
Remote Similarity	0.6863	NPC476166
Remote Similarity	0.6863	NPC300875
Remote Similarity	0.6863	NPC129784
Remote Similarity	0.6863	NPC207892
Remote Similarity	0.6859	NPC223616
Remote Similarity	0.6859	NPC278832
Remote Similarity	0.6859	NPC64157
Remote Similarity	0.6859	NPC474610
Remote Similarity	0.6853	NPC473718
Remote Similarity	0.6846	NPC246648
Remote Similarity	0.6846	NPC61685
Remote Similarity	0.6846	NPC106914
Remote Similarity	0.6846	NPC248557
Remote Similarity	0.6846	NPC197351
Remote Similarity	0.6846	NPC474532
Remote Similarity	0.6846	NPC86502
Remote Similarity	0.6846	NPC134195
Remote Similarity	0.6846	NPC265413
Remote Similarity	0.6846	NPC10154
Remote Similarity	0.6845	NPC46067
Remote Similarity	0.6842	NPC131684
Remote Similarity	0.6842	NPC134360
Remote Similarity	0.6842	NPC241354
Remote Similarity	0.6839	NPC300776
Remote Similarity	0.6839	NPC131950
Remote Similarity	0.6839	NPC68779
Remote Similarity	0.6839	NPC184269
Remote Similarity	0.6839	NPC176814
Remote Similarity	0.6839	NPC5310
Remote Similarity	0.6839	NPC4982
Remote Similarity	0.6835	NPC221134
Remote Similarity	0.6835	NPC71903
Remote Similarity	0.6832	NPC260152
Remote Similarity	0.6832	NPC163898
Remote Similarity	0.6831	NPC190212
Remote Similarity	0.6829	NPC103116
Remote Similarity	0.6829	NPC471114
Remote Similarity	0.6828	NPC139047
Remote Similarity	0.6828	NPC254233
Remote Similarity	0.6824	NPC49441
Remote Similarity	0.6821	NPC477212
Remote Similarity	0.6821	NPC477211

Drug Structure

NPD7976 OpenBabel08211712032D 43 44 0 0 0 0 0 0 0 0999 V2000 -6.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5622 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2942 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2942 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -1.0000 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 -2.9641 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9641 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 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 -5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -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 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 C 0 0 0 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 -6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -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 2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -0.0000 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 -6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -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 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 C 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 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 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 -4.3301 -1.5000 0.0000 S 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 3.4641 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 31 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 5 32 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 8 33 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 11 34 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 28 1 0 0 0 0 17 39 1 0 0 0 0 18 22 2 0 0 0 0 18 24 1 0 0 0 0 19 22 1 0 0 0 0 19 25 2 0 0 0 0 20 23 2 0 0 0 0 20 26 1 0 0 0 0 21 23 1 0 0 0 0 21 27 2 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 29 2 0 0 0 0 24 31 1 0 0 0 0 25 29 1 0 0 0 0 25 32 1 0 0 0 0 26 30 2 0 0 0 0 26 33 1 0 0 0 0 27 30 1 0 0 0 0 27 34 1 0 0 0 0 28 36 2 0 0 0 0 28 37 1 0 0 0 0 29 38 1 0 0 0 0 30 39 1 0 0 0 0 35 40 1 0 0 0 0 35 41 1 0 0 0 0 37 42 1 0 0 0 0 38 43 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009741
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	602.35
ALogP	6.4328
MLogP	4.65
XLogP	11.991
HDA	2
HBD	2
Rotatable Bonds	29
TPSA	117.36
RO5 Violation	2