NPASS drugs

Drug Information

Drug ID:	NPD6374
Drug Name:
Molecular Formula:	C25H34O9S
Canonical SMILES:	CCCOc1c(OC)cc(cc1S(=O)(=O)CCO)[C@@H]1CC[C@H](O1)c1cc(OC)c(c(c1)OC)OC
Standard InCHI:	InChI=1S/C25H34O9S/c1-6-10-33-25-22(31-4)14-17(15-23(25)35(27,28)11-9-26)19-8-7-18(34-19)16-12-20(29-2)24(32-5)21(13-16)30-3/h12-15,18-19,26H,6-11H2,1-5H3/t18-,19-/m0/s1
Standard InCHIKey:	WXIDMVGKJBAEFP-OALUTQOASA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6374

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	332
0.1-0.2	1468
0.2-0.3	4041
0.3-0.4	9979
0.4-0.5	3239
0.5-0.6	5747
0.6-0.7	5130
0.7-0.8	950
0.8-0.85	4
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	0.8438	NPC186595
Intermediate Similarity	0.8385	NPC46067
Intermediate Similarity	0.8	NPC469612
Intermediate Similarity	0.8	NPC469614
Intermediate Similarity	0.7947	NPC30043
Intermediate Similarity	0.7947	NPC469613
Intermediate Similarity	0.7947	NPC469625
Intermediate Similarity	0.7852	NPC186845
Intermediate Similarity	0.7852	NPC9891
Intermediate Similarity	0.7852	NPC88297
Intermediate Similarity	0.7829	NPC309787
Intermediate Similarity	0.7815	NPC210623
Intermediate Similarity	0.7815	NPC273295
Intermediate Similarity	0.7815	NPC470258
Intermediate Similarity	0.7815	NPC285339
Intermediate Similarity	0.7815	NPC190629
Intermediate Similarity	0.7815	NPC226788
Intermediate Similarity	0.7815	NPC218856
Intermediate Similarity	0.7815	NPC222004
Intermediate Similarity	0.7815	NPC202582
Intermediate Similarity	0.7815	NPC3439
Intermediate Similarity	0.78	NPC474119
Intermediate Similarity	0.7792	NPC326095
Intermediate Similarity	0.7792	NPC309744
Intermediate Similarity	0.7792	NPC244983
Intermediate Similarity	0.7778	NPC470752
Intermediate Similarity	0.7778	NPC35932
Intermediate Similarity	0.7778	NPC7903
Intermediate Similarity	0.7778	NPC16208
Intermediate Similarity	0.7778	NPC160991
Intermediate Similarity	0.7778	NPC184447
Intermediate Similarity	0.7756	NPC477938
Intermediate Similarity	0.7748	NPC328682
Intermediate Similarity	0.7748	NPC281864
Intermediate Similarity	0.7748	NPC54321
Intermediate Similarity	0.7742	NPC236522
Intermediate Similarity	0.7733	NPC285725
Intermediate Similarity	0.7733	NPC112571
Intermediate Similarity	0.7733	NPC50683
Intermediate Similarity	0.7727	NPC263064
Intermediate Similarity	0.7722	NPC311530
Intermediate Similarity	0.7712	NPC470095
Intermediate Similarity	0.7712	NPC472597
Intermediate Similarity	0.7712	NPC470096
Intermediate Similarity	0.7703	NPC261661
Intermediate Similarity	0.7692	NPC471719
Intermediate Similarity	0.7692	NPC172818
Intermediate Similarity	0.7692	NPC25695
Intermediate Similarity	0.7688	NPC114119
Intermediate Similarity	0.7688	NPC470097
Intermediate Similarity	0.7688	NPC471415
Intermediate Similarity	0.7682	NPC473092
Intermediate Similarity	0.7682	NPC473093
Intermediate Similarity	0.7682	NPC8050
Intermediate Similarity	0.7682	NPC242032
Intermediate Similarity	0.7677	NPC310854
Intermediate Similarity	0.7677	NPC287745
Intermediate Similarity	0.7677	NPC170694
Intermediate Similarity	0.7662	NPC204215
Intermediate Similarity	0.7662	NPC175067
Intermediate Similarity	0.7658	NPC291101
Intermediate Similarity	0.7658	NPC266197
Intermediate Similarity	0.7658	NPC226547
Intermediate Similarity	0.7647	NPC79184
Intermediate Similarity	0.7647	NPC237169
Intermediate Similarity	0.7647	NPC307042
Intermediate Similarity	0.7647	NPC470624
Intermediate Similarity	0.7647	NPC472338
Intermediate Similarity	0.764	NPC181615
Intermediate Similarity	0.7632	NPC222127
Intermediate Similarity	0.7632	NPC82862
Intermediate Similarity	0.7632	NPC31707
Intermediate Similarity	0.7628	NPC47398
Intermediate Similarity	0.7628	NPC61946
Intermediate Similarity	0.7628	NPC24490
Intermediate Similarity	0.7628	NPC34103
Intermediate Similarity	0.7628	NPC234333
Intermediate Similarity	0.7628	NPC165155
Intermediate Similarity	0.7628	NPC260898
Intermediate Similarity	0.7628	NPC141765
Intermediate Similarity	0.7616	NPC206882
Intermediate Similarity	0.7613	NPC475840
Intermediate Similarity	0.7613	NPC158331
Intermediate Similarity	0.761	NPC87725
Intermediate Similarity	0.761	NPC263261
Intermediate Similarity	0.7595	NPC22517
Intermediate Similarity	0.7593	NPC260397
Intermediate Similarity	0.7593	NPC324492
Intermediate Similarity	0.7593	NPC317053
Intermediate Similarity	0.759	NPC150670
Intermediate Similarity	0.7582	NPC476968
Intermediate Similarity	0.7582	NPC170844
Intermediate Similarity	0.758	NPC472336
Intermediate Similarity	0.758	NPC472334
Intermediate Similarity	0.758	NPC16435
Intermediate Similarity	0.758	NPC306441
Intermediate Similarity	0.7568	NPC472596
Intermediate Similarity	0.7564	NPC474478
Intermediate Similarity	0.7548	NPC201587
Intermediate Similarity	0.7548	NPC253105
Intermediate Similarity	0.7548	NPC230219
Intermediate Similarity	0.7547	NPC160283
Intermediate Similarity	0.7547	NPC46591
Intermediate Similarity	0.7547	NPC27495
Intermediate Similarity	0.7547	NPC254759
Intermediate Similarity	0.7547	NPC309124
Intermediate Similarity	0.7547	NPC184797
Intermediate Similarity	0.7546	NPC320970
Intermediate Similarity	0.7546	NPC328567
Intermediate Similarity	0.7546	NPC39657
Intermediate Similarity	0.7546	NPC327412
Intermediate Similarity	0.7546	NPC320671
Intermediate Similarity	0.7532	NPC283949
Intermediate Similarity	0.7516	NPC94750
Intermediate Similarity	0.7516	NPC470213
Intermediate Similarity	0.7516	NPC93783
Intermediate Similarity	0.7516	NPC150534
Intermediate Similarity	0.7516	NPC126409
Intermediate Similarity	0.7516	NPC210674
Intermediate Similarity	0.7516	NPC472337
Intermediate Similarity	0.7516	NPC99572
Intermediate Similarity	0.7516	NPC206615
Intermediate Similarity	0.7516	NPC112246
Intermediate Similarity	0.7516	NPC186843
Intermediate Similarity	0.7516	NPC474206
Intermediate Similarity	0.7516	NPC98631
Intermediate Similarity	0.7516	NPC477616
Intermediate Similarity	0.7516	NPC470356
Intermediate Similarity	0.7516	NPC121812
Intermediate Similarity	0.7516	NPC134968
Intermediate Similarity	0.7516	NPC470084
Intermediate Similarity	0.7516	NPC112939
Intermediate Similarity	0.75	NPC69513
Intermediate Similarity	0.75	NPC26394
Intermediate Similarity	0.75	NPC215833
Intermediate Similarity	0.75	NPC247291
Intermediate Similarity	0.75	NPC196937
Intermediate Similarity	0.75	NPC181361
Intermediate Similarity	0.75	NPC1474
Intermediate Similarity	0.75	NPC248132
Intermediate Similarity	0.75	NPC270751
Intermediate Similarity	0.75	NPC130449
Intermediate Similarity	0.7484	NPC473739
Intermediate Similarity	0.7484	NPC292882
Intermediate Similarity	0.7484	NPC232164
Intermediate Similarity	0.7484	NPC236306
Intermediate Similarity	0.7484	NPC471388
Intermediate Similarity	0.7484	NPC474017
Intermediate Similarity	0.7483	NPC94276
Intermediate Similarity	0.7483	NPC109822
Intermediate Similarity	0.7469	NPC472712
Intermediate Similarity	0.7469	NPC118385
Intermediate Similarity	0.7469	NPC472713
Intermediate Similarity	0.7469	NPC473046
Intermediate Similarity	0.7469	NPC187774
Intermediate Similarity	0.7469	NPC63879
Intermediate Similarity	0.7468	NPC474639
Intermediate Similarity	0.7468	NPC269091
Intermediate Similarity	0.7468	NPC230734
Intermediate Similarity	0.7468	NPC227503
Intermediate Similarity	0.7468	NPC78047
Intermediate Similarity	0.7468	NPC77861
Intermediate Similarity	0.7468	NPC469963
Intermediate Similarity	0.7468	NPC302701
Intermediate Similarity	0.7468	NPC469951
Intermediate Similarity	0.7468	NPC470802
Intermediate Similarity	0.7467	NPC71090
Intermediate Similarity	0.7455	NPC35877
Intermediate Similarity	0.7455	NPC473266
Intermediate Similarity	0.7455	NPC95392
Intermediate Similarity	0.7455	NPC55158
Intermediate Similarity	0.7455	NPC470826
Intermediate Similarity	0.7455	NPC51328
Intermediate Similarity	0.7455	NPC55715
Intermediate Similarity	0.7455	NPC470098
Intermediate Similarity	0.7455	NPC286235
Intermediate Similarity	0.7453	NPC189115
Intermediate Similarity	0.7453	NPC469559
Intermediate Similarity	0.7453	NPC287124
Intermediate Similarity	0.7453	NPC107161
Intermediate Similarity	0.7452	NPC251981
Intermediate Similarity	0.7452	NPC48863
Intermediate Similarity	0.7452	NPC13745
Intermediate Similarity	0.7452	NPC16485
Intermediate Similarity	0.7451	NPC210355
Intermediate Similarity	0.7451	NPC111247
Intermediate Similarity	0.7451	NPC183181
Intermediate Similarity	0.7451	NPC470699
Intermediate Similarity	0.7451	NPC163332
Intermediate Similarity	0.7451	NPC147821
Intermediate Similarity	0.7451	NPC319625
Intermediate Similarity	0.7451	NPC41706
Intermediate Similarity	0.7451	NPC118787
Intermediate Similarity	0.7451	NPC292056
Intermediate Similarity	0.745	NPC199023
Intermediate Similarity	0.7438	NPC267291
Intermediate Similarity	0.7438	NPC56091
Intermediate Similarity	0.7436	NPC475856
Intermediate Similarity	0.7436	NPC127624
Intermediate Similarity	0.7436	NPC72046

Drug Structure

NPD6374 OpenBabel08211709092D 36 38 0 0 1 0 0 0 0 0999 V2000 0.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1521 6.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5611 2.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9611 5.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3364 3.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5933 2.6456 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 0.0000 -1.7321 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 5.2205 4.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9250 2.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 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 5.1160 3.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2024 2.8147 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0000 1.7321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1341 4.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8385 3.0404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 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 6.9431 4.0349 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 -0.8660 2.5000 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 6.2386 5.6172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6476 2.4526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8566 4.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9945 1.8366 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 -1.7321 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 29 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 5 32 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 10 33 1 0 0 0 0 11 35 1 0 0 0 0 12 16 2 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 13 21 2 0 0 0 0 14 17 2 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 15 23 2 0 0 0 0 18 16 1 1 0 0 0 18 34 1 0 0 0 0 19 17 1 6 0 0 0 19 34 1 0 0 0 0 20 24 2 0 0 0 0 20 29 1 0 0 0 0 21 24 1 0 0 0 0 21 30 1 0 0 0 0 22 25 2 0 0 0 0 22 31 1 0 0 0 0 23 25 1 0 0 0 0 23 35 1 0 0 0 0 24 32 1 0 0 0 0 25 33 1 0 0 0 0 26 36 1 0 0 0 0 27 35 2 0 0 0 0 28 35 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC003595; DIB003608
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	131925
ChEBI
CAS Number

Drug Properties

Molecular Weight	510.19
ALogP	-2.2796
MLogP	3.11
XLogP	2.083
HDA	4
HBD	1
Rotatable Bonds	18
TPSA	118.13
RO5 Violation	1