NPASS drugs

Drug Information

Drug ID:	NPD7974
Drug Name:	Succinobucol
Molecular Formula:	C35H52O5S2
Canonical SMILES:	OC(=O)CCC(=O)Oc1c(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/C35H52O5S2/c1-31(2,3)23-17-21(18-24(29(23)39)32(4,5)6)41-35(13,14)42-22-19-25(33(7,8)9)30(26(20-22)34(10,11)12)40-28(38)16-15-27(36)37/h17-20,39H,15-16H2,1-14H3,(H,36,37)
Standard InCHIKey:	RKSMVPNZHBRNNS-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7974

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	223
0.1-0.2	1281
0.2-0.3	2991
0.3-0.4	8802
0.4-0.5	5686
0.5-0.6	10048
0.6-0.7	1847
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	0.7413	NPC474237
Intermediate Similarity	0.7211	NPC176590
Intermediate Similarity	0.7153	NPC302211
Intermediate Similarity	0.7143	NPC95034
Intermediate Similarity	0.7143	NPC142087
Intermediate Similarity	0.7123	NPC279118
Intermediate Similarity	0.7114	NPC475102
Intermediate Similarity	0.7067	NPC258073
Intermediate Similarity	0.7063	NPC31314
Intermediate Similarity	0.7055	NPC89630
Intermediate Similarity	0.7055	NPC470008
Intermediate Similarity	0.7021	NPC33717
Remote Similarity	0.698	NPC81261
Remote Similarity	0.6972	NPC263754
Remote Similarity	0.6972	NPC183154
Remote Similarity	0.6944	NPC474874
Remote Similarity	0.6944	NPC193193
Remote Similarity	0.6928	NPC27394
Remote Similarity	0.6923	NPC79372
Remote Similarity	0.6918	NPC473464
Remote Similarity	0.6918	NPC71739
Remote Similarity	0.6918	NPC476332
Remote Similarity	0.6908	NPC251549
Remote Similarity	0.6908	NPC329427
Remote Similarity	0.6908	NPC317601
Remote Similarity	0.6901	NPC69539
Remote Similarity	0.6892	NPC320847
Remote Similarity	0.6887	NPC249425
Remote Similarity	0.6883	NPC291119
Remote Similarity	0.6883	NPC281169
Remote Similarity	0.6863	NPC83535
Remote Similarity	0.6853	NPC238176
Remote Similarity	0.6853	NPC187993
Remote Similarity	0.6839	NPC21797
Remote Similarity	0.6839	NPC194847
Remote Similarity	0.6824	NPC190086
Remote Similarity	0.6824	NPC276962
Remote Similarity	0.6824	NPC78446
Remote Similarity	0.6821	NPC59654
Remote Similarity	0.68	NPC243688
Remote Similarity	0.68	NPC156298
Remote Similarity	0.68	NPC473993
Remote Similarity	0.6781	NPC45663
Remote Similarity	0.6779	NPC249836
Remote Similarity	0.6776	NPC2989
Remote Similarity	0.6776	NPC475880
Remote Similarity	0.6776	NPC32463
Remote Similarity	0.6776	NPC196621
Remote Similarity	0.6774	NPC161856
Remote Similarity	0.6774	NPC51087
Remote Similarity	0.6772	NPC183642
Remote Similarity	0.6772	NPC310370
Remote Similarity	0.6759	NPC471449
Remote Similarity	0.6759	NPC32152
Remote Similarity	0.6752	NPC327612
Remote Similarity	0.6752	NPC148738
Remote Similarity	0.6752	NPC73078
Remote Similarity	0.6752	NPC319870
Remote Similarity	0.6752	NPC265335
Remote Similarity	0.675	NPC474599
Remote Similarity	0.6738	NPC98372
Remote Similarity	0.6735	NPC48623
Remote Similarity	0.6735	NPC168707
Remote Similarity	0.6733	NPC128321
Remote Similarity	0.6732	NPC474143
Remote Similarity	0.6732	NPC66430
Remote Similarity	0.6732	NPC474246
Remote Similarity	0.6732	NPC37009
Remote Similarity	0.6713	NPC51345
Remote Similarity	0.6713	NPC473718
Remote Similarity	0.6712	NPC232295
Remote Similarity	0.6712	NPC474131
Remote Similarity	0.6711	NPC147896
Remote Similarity	0.6711	NPC140521
Remote Similarity	0.6711	NPC271832
Remote Similarity	0.6708	NPC292256
Remote Similarity	0.669	NPC139047
Remote Similarity	0.6689	NPC46586
Remote Similarity	0.6689	NPC204535
Remote Similarity	0.6667	NPC327457
Remote Similarity	0.6667	NPC164852
Remote Similarity	0.6667	NPC61499
Remote Similarity	0.6667	NPC475896
Remote Similarity	0.6667	NPC244495
Remote Similarity	0.6667	NPC475011
Remote Similarity	0.6667	NPC322569
Remote Similarity	0.6667	NPC86774
Remote Similarity	0.6667	NPC93219
Remote Similarity	0.6646	NPC316691
Remote Similarity	0.6645	NPC31849
Remote Similarity	0.6644	NPC98748
Remote Similarity	0.6644	NPC51341
Remote Similarity	0.6644	NPC248786
Remote Similarity	0.6644	NPC474130
Remote Similarity	0.6644	NPC264976
Remote Similarity	0.6624	NPC474610
Remote Similarity	0.6624	NPC246177
Remote Similarity	0.6624	NPC115861
Remote Similarity	0.6624	NPC317045
Remote Similarity	0.6622	NPC187868
Remote Similarity	0.662	NPC280760
Remote Similarity	0.662	NPC199462
Remote Similarity	0.6605	NPC471600
Remote Similarity	0.6605	NPC295696
Remote Similarity	0.6603	NPC131950
Remote Similarity	0.6601	NPC206028
Remote Similarity	0.6601	NPC238309
Remote Similarity	0.6601	NPC474289
Remote Similarity	0.66	NPC248557
Remote Similarity	0.6599	NPC14177
Remote Similarity	0.6596	NPC141068
Remote Similarity	0.6594	NPC473393
Remote Similarity	0.6584	NPC474154
Remote Similarity	0.6582	NPC471542
Remote Similarity	0.6582	NPC98804
Remote Similarity	0.6581	NPC194277
Remote Similarity	0.6581	NPC118253
Remote Similarity	0.6577	NPC49441
Remote Similarity	0.6573	NPC141003
Remote Similarity	0.6573	NPC35344
Remote Similarity	0.6571	NPC470039
Remote Similarity	0.6566	NPC140133
Remote Similarity	0.6564	NPC471608
Remote Similarity	0.6562	NPC170812
Remote Similarity	0.6562	NPC155552
Remote Similarity	0.6561	NPC475029
Remote Similarity	0.6561	NPC476018
Remote Similarity	0.6556	NPC477213
Remote Similarity	0.6556	NPC88403
Remote Similarity	0.6556	NPC170749
Remote Similarity	0.6552	NPC163398
Remote Similarity	0.6549	NPC233238
Remote Similarity	0.6549	NPC275627
Remote Similarity	0.6545	NPC471852
Remote Similarity	0.6543	NPC471824
Remote Similarity	0.6541	NPC221046
Remote Similarity	0.6541	NPC475028
Remote Similarity	0.6541	NPC151946
Remote Similarity	0.6541	NPC476025
Remote Similarity	0.6538	NPC163557
Remote Similarity	0.6536	NPC185066
Remote Similarity	0.6536	NPC47288
Remote Similarity	0.6536	NPC201419
Remote Similarity	0.6536	NPC157212
Remote Similarity	0.6533	NPC261992
Remote Similarity	0.6531	NPC234956
Remote Similarity	0.6531	NPC43435
Remote Similarity	0.6528	NPC114144
Remote Similarity	0.6528	NPC114918
Remote Similarity	0.6524	NPC211565
Remote Similarity	0.6524	NPC60389
Remote Similarity	0.6519	NPC223616
Remote Similarity	0.6519	NPC26954
Remote Similarity	0.6519	NPC38099
Remote Similarity	0.6516	NPC147317
Remote Similarity	0.6516	NPC142530
Remote Similarity	0.651	NPC251259
Remote Similarity	0.651	NPC52247
Remote Similarity	0.6507	NPC238075
Remote Similarity	0.6503	NPC274085
Remote Similarity	0.6503	NPC89664
Remote Similarity	0.6503	NPC108994
Remote Similarity	0.6503	NPC106126
Remote Similarity	0.6503	NPC474920
Remote Similarity	0.65	NPC219584
Remote Similarity	0.65	NPC470083
Remote Similarity	0.65	NPC475012
Remote Similarity	0.65	NPC71903
Remote Similarity	0.65	NPC76312
Remote Similarity	0.6497	NPC50896
Remote Similarity	0.6497	NPC473054
Remote Similarity	0.6497	NPC326600
Remote Similarity	0.6497	NPC204353
Remote Similarity	0.6494	NPC473019
Remote Similarity	0.6494	NPC93962
Remote Similarity	0.6494	NPC131684
Remote Similarity	0.649	NPC229113
Remote Similarity	0.649	NPC61685
Remote Similarity	0.649	NPC201667
Remote Similarity	0.649	NPC73413
Remote Similarity	0.649	NPC474532
Remote Similarity	0.6486	NPC168050
Remote Similarity	0.6485	NPC470757
Remote Similarity	0.6483	NPC296526
Remote Similarity	0.6479	NPC473809
Remote Similarity	0.6478	NPC105493
Remote Similarity	0.6478	NPC155963
Remote Similarity	0.6478	NPC309452
Remote Similarity	0.6478	NPC476171
Remote Similarity	0.6474	NPC289624
Remote Similarity	0.6474	NPC474635
Remote Similarity	0.6474	NPC307289
Remote Similarity	0.6474	NPC27578
Remote Similarity	0.6471	NPC477211
Remote Similarity	0.6471	NPC121104
Remote Similarity	0.6471	NPC477212
Remote Similarity	0.6471	NPC319422
Remote Similarity	0.6471	NPC477214
Remote Similarity	0.6467	NPC311219
Remote Similarity	0.6467	NPC188997

Drug Structure

NPD7974 OpenBabel08211712032D 44 45 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 -0.3660 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 1.5000 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 -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 3.0000 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 -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 0.8660 1.5000 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 -0.0000 2.0000 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 27 1 0 0 0 0 16 28 1 0 0 0 0 17 21 2 0 0 0 0 17 23 1 0 0 0 0 18 21 1 0 0 0 0 18 24 2 0 0 0 0 19 22 2 0 0 0 0 19 25 1 0 0 0 0 20 22 1 0 0 0 0 20 26 2 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 29 2 0 0 0 0 23 31 1 0 0 0 0 24 29 1 0 0 0 0 24 32 1 0 0 0 0 25 30 2 0 0 0 0 25 33 1 0 0 0 0 26 30 1 0 0 0 0 26 34 1 0 0 0 0 27 36 2 0 0 0 0 27 37 1 0 0 0 0 28 38 2 0 0 0 0 28 40 1 0 0 0 0 29 39 1 0 0 0 0 30 40 1 0 0 0 0 35 41 1 0 0 0 0 35 42 1 0 0 0 0 37 43 1 0 0 0 0 39 44 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007519
DrugBank	DB05399
ChEMBL	CHEMBL83626
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number	216167-82-7

Drug Properties

Molecular Weight	616.33
ALogP	7.3882
MLogP	4.54
XLogP	8.663
HDA	5
HBD	2
Rotatable Bonds	29
TPSA	134.43
RO5 Violation	2