NPASS drugs

Drug Information

Drug ID:	NPD7719
Drug Name:	SR-33805
Molecular Formula:	C32H40N2O5S
Canonical SMILES:	COc1cc(CCN(CCCOc2cccc(c2)S(=O)(=O)c2c(C(C)C)c3c(n2C)cccc3)C)ccc1OC
Standard InCHI:	InChI=1S/C32H40N2O5S/c1-23(2)31-27-13-7-8-14-28(27)34(4)32(31)40(35,36)26-12-9-11-25(22-26)39-20-10-18-33(3)19-17-24-15-16-29(37-5)30(21-24)38-6/h7-9,11-16,21-23H,10,17-20H2,1-6H3
Standard InCHIKey:	VHRFIIFNUCYROL-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7719

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	494
0.1-0.2	2327
0.2-0.3	10277
0.3-0.4	4135
0.4-0.5	9937
0.5-0.6	2931
0.6-0.7	710
0.7-0.8	79
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	0.7742	NPC290689
Intermediate Similarity	0.7662	NPC312872
Intermediate Similarity	0.7609	NPC470889
Intermediate Similarity	0.7585	NPC204385
Intermediate Similarity	0.7523	NPC476578
Intermediate Similarity	0.7523	NPC4071
Intermediate Similarity	0.7523	NPC476582
Intermediate Similarity	0.7512	NPC36229
Intermediate Similarity	0.7512	NPC476581
Intermediate Similarity	0.7512	NPC16452
Intermediate Similarity	0.7488	NPC195268
Intermediate Similarity	0.7488	NPC133140
Intermediate Similarity	0.7476	NPC206201
Intermediate Similarity	0.7443	NPC313189
Intermediate Similarity	0.7432	NPC53069
Intermediate Similarity	0.7432	NPC202768
Intermediate Similarity	0.7432	NPC296482
Intermediate Similarity	0.7407	NPC234197
Intermediate Similarity	0.7407	NPC477019
Intermediate Similarity	0.7399	NPC266931
Intermediate Similarity	0.7399	NPC149471
Intermediate Similarity	0.7399	NPC271215
Intermediate Similarity	0.7373	NPC31930
Intermediate Similarity	0.7371	NPC476999
Intermediate Similarity	0.7357	NPC477533
Intermediate Similarity	0.7345	NPC100079
Intermediate Similarity	0.7345	NPC23614
Intermediate Similarity	0.7318	NPC472111
Intermediate Similarity	0.7293	NPC280272
Intermediate Similarity	0.7285	NPC135549
Intermediate Similarity	0.7284	NPC476997
Intermediate Similarity	0.7277	NPC96405
Intermediate Similarity	0.7277	NPC202605
Intermediate Similarity	0.7277	NPC112206
Intermediate Similarity	0.7277	NPC171409
Intermediate Similarity	0.7265	NPC188420
Intermediate Similarity	0.7253	NPC476998
Intermediate Similarity	0.7253	NPC476996
Intermediate Similarity	0.7248	NPC11017
Intermediate Similarity	0.7237	NPC46451
Intermediate Similarity	0.7227	NPC475774
Intermediate Similarity	0.7222	NPC475253
Intermediate Similarity	0.722	NPC469589
Intermediate Similarity	0.7212	NPC235076
Intermediate Similarity	0.721	NPC476994
Intermediate Similarity	0.7182	NPC135887
Intermediate Similarity	0.7182	NPC199277
Intermediate Similarity	0.7175	NPC470931
Intermediate Similarity	0.7169	NPC329747
Intermediate Similarity	0.7161	NPC255800
Intermediate Similarity	0.7161	NPC96584
Intermediate Similarity	0.7156	NPC72211
Intermediate Similarity	0.7149	NPC162484
Intermediate Similarity	0.7149	NPC201508
Intermediate Similarity	0.7143	NPC473183
Intermediate Similarity	0.7131	NPC473184
Intermediate Similarity	0.7124	NPC94157
Intermediate Similarity	0.7124	NPC264176
Intermediate Similarity	0.7124	NPC472098
Intermediate Similarity	0.7124	NPC251160
Intermediate Similarity	0.7117	NPC285558
Intermediate Similarity	0.7101	NPC295228
Intermediate Similarity	0.7095	NPC222592
Intermediate Similarity	0.7095	NPC168486
Intermediate Similarity	0.7075	NPC84478
Intermediate Similarity	0.7071	NPC476995
Intermediate Similarity	0.7064	NPC70259
Intermediate Similarity	0.7059	NPC267423
Intermediate Similarity	0.7051	NPC153467
Intermediate Similarity	0.7048	NPC316981
Intermediate Similarity	0.7043	NPC204446
Intermediate Similarity	0.7037	NPC92111
Intermediate Similarity	0.703	NPC26850
Intermediate Similarity	0.7028	NPC176127
Intermediate Similarity	0.7027	NPC295898
Intermediate Similarity	0.7022	NPC475910
Intermediate Similarity	0.7018	NPC43787
Intermediate Similarity	0.7018	NPC205934
Intermediate Similarity	0.7014	NPC329793
Remote Similarity	0.6996	NPC118121
Remote Similarity	0.6996	NPC223427
Remote Similarity	0.6991	NPC76748
Remote Similarity	0.6987	NPC277351
Remote Similarity	0.6983	NPC132642
Remote Similarity	0.6972	NPC307963
Remote Similarity	0.697	NPC473822
Remote Similarity	0.6953	NPC477532
Remote Similarity	0.6951	NPC475112
Remote Similarity	0.6951	NPC475085
Remote Similarity	0.6951	NPC291535
Remote Similarity	0.6949	NPC473185
Remote Similarity	0.6944	NPC296527
Remote Similarity	0.6941	NPC131017
Remote Similarity	0.6933	NPC476106
Remote Similarity	0.6916	NPC201697
Remote Similarity	0.6916	NPC174758
Remote Similarity	0.691	NPC174049
Remote Similarity	0.691	NPC472099
Remote Similarity	0.6906	NPC476044
Remote Similarity	0.6895	NPC279401
Remote Similarity	0.6895	NPC473178
Remote Similarity	0.6895	NPC79293
Remote Similarity	0.6889	NPC470930
Remote Similarity	0.6886	NPC219664
Remote Similarity	0.6886	NPC471304
Remote Similarity	0.6886	NPC167860
Remote Similarity	0.6886	NPC123976
Remote Similarity	0.6883	NPC170114
Remote Similarity	0.6881	NPC26872
Remote Similarity	0.6878	NPC70956
Remote Similarity	0.6878	NPC243834
Remote Similarity	0.6872	NPC82548
Remote Similarity	0.687	NPC471080
Remote Similarity	0.687	NPC469592
Remote Similarity	0.687	NPC236668
Remote Similarity	0.6865	NPC284685
Remote Similarity	0.6862	NPC477531
Remote Similarity	0.6858	NPC475841
Remote Similarity	0.6858	NPC474145
Remote Similarity	0.6856	NPC208284
Remote Similarity	0.6853	NPC473513
Remote Similarity	0.6849	NPC252251
Remote Similarity	0.684	NPC146976
Remote Similarity	0.684	NPC283152
Remote Similarity	0.684	NPC470549
Remote Similarity	0.6835	NPC214980
Remote Similarity	0.6833	NPC251090
Remote Similarity	0.683	NPC232727
Remote Similarity	0.6829	NPC284141
Remote Similarity	0.6826	NPC48353
Remote Similarity	0.6826	NPC203168
Remote Similarity	0.6824	NPC469594
Remote Similarity	0.682	NPC209174
Remote Similarity	0.6816	NPC287437
Remote Similarity	0.6812	NPC199667
Remote Similarity	0.6805	NPC329631
Remote Similarity	0.6805	NPC473182
Remote Similarity	0.6797	NPC162530
Remote Similarity	0.6797	NPC478074
Remote Similarity	0.6786	NPC176538
Remote Similarity	0.678	NPC122463
Remote Similarity	0.6777	NPC253675
Remote Similarity	0.6776	NPC217554
Remote Similarity	0.6773	NPC280964
Remote Similarity	0.6773	NPC114335
Remote Similarity	0.6773	NPC141915
Remote Similarity	0.6772	NPC191489
Remote Similarity	0.6769	NPC473181
Remote Similarity	0.6763	NPC177404
Remote Similarity	0.6754	NPC193777
Remote Similarity	0.6752	NPC96321
Remote Similarity	0.6752	NPC473041
Remote Similarity	0.6752	NPC173080
Remote Similarity	0.6743	NPC66083
Remote Similarity	0.674	NPC264166
Remote Similarity	0.674	NPC118832
Remote Similarity	0.674	NPC329708
Remote Similarity	0.674	NPC47059
Remote Similarity	0.674	NPC165349
Remote Similarity	0.674	NPC274291
Remote Similarity	0.6739	NPC11464
Remote Similarity	0.6738	NPC274982
Remote Similarity	0.6732	NPC100734
Remote Similarity	0.6732	NPC315634
Remote Similarity	0.6732	NPC88923
Remote Similarity	0.6726	NPC66815
Remote Similarity	0.6723	NPC473179
Remote Similarity	0.6723	NPC193267
Remote Similarity	0.6723	NPC213530
Remote Similarity	0.6719	NPC318068
Remote Similarity	0.6714	NPC56618
Remote Similarity	0.6712	NPC242928
Remote Similarity	0.6711	NPC470164
Remote Similarity	0.6711	NPC323345
Remote Similarity	0.6707	NPC99891
Remote Similarity	0.6697	NPC99666
Remote Similarity	0.6696	NPC209769
Remote Similarity	0.6696	NPC174672
Remote Similarity	0.6696	NPC127085
Remote Similarity	0.6694	NPC11408
Remote Similarity	0.6682	NPC62069
Remote Similarity	0.6682	NPC211997
Remote Similarity	0.668	NPC272549
Remote Similarity	0.6667	NPC470020
Remote Similarity	0.6667	NPC152768
Remote Similarity	0.6667	NPC473177
Remote Similarity	0.6667	NPC474798
Remote Similarity	0.6667	NPC128823
Remote Similarity	0.6667	NPC475190
Remote Similarity	0.6667	NPC148183
Remote Similarity	0.6653	NPC21638
Remote Similarity	0.6652	NPC267928
Remote Similarity	0.6651	NPC118511
Remote Similarity	0.6639	NPC39370
Remote Similarity	0.6639	NPC210434
Remote Similarity	0.6638	NPC305984
Remote Similarity	0.6637	NPC249040
Remote Similarity	0.6636	NPC288943
Remote Similarity	0.6636	NPC134586
Remote Similarity	0.6626	NPC473186

Drug Structure

NPD7719 OpenBabel08211712032D 40 43 0 0 0 0 0 0 0 0999 V2000 2.4463 -1.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3523 -2.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7201 -1.2497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8409 -6.7707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8182 -6.7707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4886 -4.1738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4886 -4.1738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4205 0.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3750 -0.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9091 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4432 0.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9773 -3.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9773 -3.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8409 -3.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3523 -4.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3068 -2.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3523 -0.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8182 -1.6927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8864 -1.6927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3068 -4.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4432 -0.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7201 -1.2497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8182 -3.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4205 -0.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9545 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4886 -2.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4886 -2.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8409 -5.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8182 -5.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7906 -1.5517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8409 -1.6927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7906 -1.5517 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9773 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3523 -5.9244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3068 -5.9244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9091 -1.6927 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 23 1 0 0 0 0 2 23 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 18 1 0 0 0 0 10 20 1 0 0 0 0 11 25 1 0 0 0 0 12 26 2 0 0 0 0 13 27 2 0 0 0 0 14 28 2 0 0 0 0 15 16 2 0 0 0 0 15 24 1 0 0 0 0 16 29 1 0 0 0 0 17 19 1 0 0 0 0 17 24 1 0 0 0 0 18 33 1 0 0 0 0 19 33 1 0 0 0 0 20 39 1 0 0 0 0 21 24 2 0 0 0 0 21 30 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 31 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 27 28 1 0 0 0 0 27 31 1 0 0 0 0 28 34 1 0 0 0 0 29 30 2 0 0 0 0 29 37 1 0 0 0 0 30 38 1 0 0 0 0 31 32 2 0 0 0 0 32 34 1 0 0 0 0 32 40 1 0 0 0 0 35 40 2 0 0 0 0 36 40 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003282
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	564.27
ALogP	0.1234
MLogP	4.1
XLogP	6.773
HDA	4
HBD	0
Rotatable Bonds	19
TPSA	78.38
RO5 Violation	2