NPASS drugs

Drug Information

Drug ID:	NPD7826
Drug Name:
Molecular Formula:	C33H46NO7PS
Canonical SMILES:	CCCCCCCCCCCCCCOc1cccc(c1C(=O)OC)OP(=O)(Oc1cccc(c1)C[n+]1csc(c1)C)[O-]
Standard InCHI:	InChI=1S/C33H46NO7PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-22-39-30-20-17-21-31(32(30)33(35)38-3)41-42(36,37)40-29-19-16-18-28(23-29)25-34-24-27(2)43-26-34/h16-21,23-24,26H,4-15,22,25H2,1-3H3
Standard InCHIKey:	VGVUQNMRGKNUJA-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7826

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	310
0.1-0.2	1934
0.2-0.3	7808
0.3-0.4	4917
0.4-0.5	8508
0.5-0.6	7209
0.6-0.7	204
0.7-0.8	0
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
Remote Similarity	0.6978	NPC257511
Remote Similarity	0.6937	NPC127085
Remote Similarity	0.678	NPC54066
Remote Similarity	0.6681	NPC210256
Remote Similarity	0.6653	NPC119134
Remote Similarity	0.6639	NPC471004
Remote Similarity	0.6574	NPC180668
Remote Similarity	0.6574	NPC148896
Remote Similarity	0.6574	NPC471013
Remote Similarity	0.6565	NPC75498
Remote Similarity	0.6535	NPC10904
Remote Similarity	0.6481	NPC193238
Remote Similarity	0.6473	NPC318068
Remote Similarity	0.6459	NPC471015
Remote Similarity	0.6417	NPC107123
Remote Similarity	0.6412	NPC471978
Remote Similarity	0.6402	NPC471979
Remote Similarity	0.6397	NPC476999
Remote Similarity	0.6386	NPC90875
Remote Similarity	0.6378	NPC124313
Remote Similarity	0.6375	NPC166722
Remote Similarity	0.6371	NPC233334
Remote Similarity	0.6364	NPC207283
Remote Similarity	0.6364	NPC84164
Remote Similarity	0.636	NPC129897
Remote Similarity	0.6353	NPC475533
Remote Similarity	0.6337	NPC477903
Remote Similarity	0.6336	NPC473833
Remote Similarity	0.6328	NPC475315
Remote Similarity	0.6328	NPC324619
Remote Similarity	0.6308	NPC478045
Remote Similarity	0.6308	NPC326930
Remote Similarity	0.6308	NPC475301
Remote Similarity	0.6296	NPC469439
Remote Similarity	0.6293	NPC470279
Remote Similarity	0.6292	NPC4421
Remote Similarity	0.6284	NPC13603
Remote Similarity	0.6281	NPC473115
Remote Similarity	0.6281	NPC473089
Remote Similarity	0.6281	NPC158020
Remote Similarity	0.6281	NPC75600
Remote Similarity	0.6281	NPC6576
Remote Similarity	0.6281	NPC212768
Remote Similarity	0.6274	NPC191489
Remote Similarity	0.626	NPC477899
Remote Similarity	0.626	NPC477900
Remote Similarity	0.6255	NPC183537
Remote Similarity	0.625	NPC236668
Remote Similarity	0.6245	NPC53255
Remote Similarity	0.6245	NPC85879
Remote Similarity	0.623	NPC477901
Remote Similarity	0.623	NPC108342
Remote Similarity	0.6226	NPC328928
Remote Similarity	0.6225	NPC24019
Remote Similarity	0.6224	NPC264674
Remote Similarity	0.6224	NPC146976
Remote Similarity	0.6217	NPC470042
Remote Similarity	0.6211	NPC15406
Remote Similarity	0.621	NPC140296
Remote Similarity	0.6206	NPC189903
Remote Similarity	0.6206	NPC182907
Remote Similarity	0.6201	NPC471448
Remote Similarity	0.6201	NPC56170
Remote Similarity	0.6198	NPC42678
Remote Similarity	0.6198	NPC477907
Remote Similarity	0.6198	NPC477909
Remote Similarity	0.6196	NPC148889
Remote Similarity	0.6194	NPC477902
Remote Similarity	0.6192	NPC77878
Remote Similarity	0.619	NPC473053
Remote Similarity	0.6189	NPC301368
Remote Similarity	0.6189	NPC84815
Remote Similarity	0.6188	NPC271792
Remote Similarity	0.6186	NPC289086
Remote Similarity	0.618	NPC88923
Remote Similarity	0.618	NPC315634
Remote Similarity	0.618	NPC100734
Remote Similarity	0.6179	NPC235364
Remote Similarity	0.6179	NPC127720
Remote Similarity	0.6179	NPC127026
Remote Similarity	0.6173	NPC471016
Remote Similarity	0.6161	NPC470474
Remote Similarity	0.6154	NPC134637
Remote Similarity	0.6154	NPC471980
Remote Similarity	0.6151	NPC96584
Remote Similarity	0.6151	NPC255800
Remote Similarity	0.6148	NPC473822
Remote Similarity	0.6148	NPC62367
Remote Similarity	0.6145	NPC211920
Remote Similarity	0.6145	NPC124029
Remote Similarity	0.6142	NPC477589
Remote Similarity	0.6142	NPC477587
Remote Similarity	0.6142	NPC476995
Remote Similarity	0.6138	NPC477912
Remote Similarity	0.6138	NPC253314
Remote Similarity	0.6135	NPC201508
Remote Similarity	0.6133	NPC161143
Remote Similarity	0.6132	NPC470306
Remote Similarity	0.6129	NPC26881
Remote Similarity	0.6128	NPC155792
Remote Similarity	0.6125	NPC470020
Remote Similarity	0.6122	NPC216428
Remote Similarity	0.6113	NPC284685
Remote Similarity	0.6113	NPC477788
Remote Similarity	0.6107	NPC6981
Remote Similarity	0.6107	NPC169402
Remote Similarity	0.6107	NPC475408
Remote Similarity	0.6107	NPC471014
Remote Similarity	0.6104	NPC148860
Remote Similarity	0.6104	NPC473506
Remote Similarity	0.6102	NPC328700
Remote Similarity	0.6102	NPC202771
Remote Similarity	0.6102	NPC119818
Remote Similarity	0.6102	NPC2173
Remote Similarity	0.6096	NPC91125
Remote Similarity	0.6094	NPC477588
Remote Similarity	0.6094	NPC477586
Remote Similarity	0.6094	NPC477585
Remote Similarity	0.6094	NPC477590
Remote Similarity	0.6091	NPC16066
Remote Similarity	0.6089	NPC76565
Remote Similarity	0.6089	NPC314633
Remote Similarity	0.6087	NPC470889
Remote Similarity	0.6087	NPC22481
Remote Similarity	0.6087	NPC1820
Remote Similarity	0.6082	NPC294579
Remote Similarity	0.6082	NPC144779
Remote Similarity	0.608	NPC476110
Remote Similarity	0.608	NPC475601
Remote Similarity	0.608	NPC475631
Remote Similarity	0.608	NPC87152
Remote Similarity	0.608	NPC475600
Remote Similarity	0.6074	NPC323551
Remote Similarity	0.6074	NPC280473
Remote Similarity	0.6073	NPC280799
Remote Similarity	0.6071	NPC96801
Remote Similarity	0.6071	NPC475303
Remote Similarity	0.6071	NPC150698
Remote Similarity	0.6071	NPC475596
Remote Similarity	0.607	NPC44354
Remote Similarity	0.607	NPC210296
Remote Similarity	0.6067	NPC198160
Remote Similarity	0.6064	NPC475498
Remote Similarity	0.6064	NPC475137
Remote Similarity	0.6064	NPC328154
Remote Similarity	0.6062	NPC99723
Remote Similarity	0.6058	NPC269367
Remote Similarity	0.6057	NPC298436
Remote Similarity	0.6057	NPC74360
Remote Similarity	0.6056	NPC470486
Remote Similarity	0.6056	NPC471977
Remote Similarity	0.6056	NPC475644
Remote Similarity	0.6056	NPC471190
Remote Similarity	0.6049	NPC51008
Remote Similarity	0.6049	NPC41724
Remote Similarity	0.6048	NPC210434
Remote Similarity	0.6047	NPC30456
Remote Similarity	0.6033	NPC146418
Remote Similarity	0.6032	NPC278525
Remote Similarity	0.6026	NPC224928
Remote Similarity	0.6026	NPC238242
Remote Similarity	0.6025	NPC116238
Remote Similarity	0.6024	NPC57797
Remote Similarity	0.6024	NPC250807
Remote Similarity	0.6018	NPC474858
Remote Similarity	0.6017	NPC48042
Remote Similarity	0.6017	NPC304179
Remote Similarity	0.6017	NPC472550
Remote Similarity	0.6016	NPC122968
Remote Similarity	0.6016	NPC228377
Remote Similarity	0.6016	NPC146824
Remote Similarity	0.6016	NPC187494
Remote Similarity	0.6016	NPC131885
Remote Similarity	0.6016	NPC328186
Remote Similarity	0.6016	NPC477787
Remote Similarity	0.6015	NPC161801
Remote Similarity	0.6008	NPC49672
Remote Similarity	0.6008	NPC472098
Remote Similarity	0.6008	NPC316841
Remote Similarity	0.6008	NPC477906
Remote Similarity	0.6008	NPC292517
Remote Similarity	0.6008	NPC116178
Remote Similarity	0.6008	NPC472553
Remote Similarity	0.6008	NPC473689
Remote Similarity	0.6008	NPC292416
Remote Similarity	0.6008	NPC251036
Remote Similarity	0.6008	NPC476467
Remote Similarity	0.6	NPC327769
Remote Similarity	0.6	NPC46744
Remote Similarity	0.6	NPC472435
Remote Similarity	0.6	NPC62844
Remote Similarity	0.6	NPC124302
Remote Similarity	0.6	NPC73020
Remote Similarity	0.6	NPC14622
Remote Similarity	0.6	NPC70290
Remote Similarity	0.6	NPC215098
Remote Similarity	0.6	NPC253675
Remote Similarity	0.6	NPC35208
Remote Similarity	0.6	NPC475426
Remote Similarity	0.6	NPC193361

Drug Structure

NPD7826 OpenBabel08211712032D 43 45 0 0 0 0 0 0 0 0999 V2000 14.5000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1753 4.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0000 6.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 6.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5000 6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 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 2.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.5981 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 -3.5116 4.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 5.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 4.8364 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 3.0000 1.7321 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 2.5000 0.8660 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 -2.5981 4.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 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 5 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.7321 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 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -3.6808 5.7024 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 27 1 0 0 0 0 3 38 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 22 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 28 1 0 0 0 0 19 29 2 0 0 0 0 20 30 1 0 0 0 0 21 31 2 0 0 0 0 22 39 1 0 0 0 0 23 28 2 0 0 0 0 23 29 1 0 0 0 0 24 27 2 0 0 0 0 24 34 1 0 0 0 0 25 28 1 0 0 0 0 25 34 1 0 0 0 0 26 34 2 0 0 0 0 26 43 1 0 0 0 0 27 43 1 0 0 0 0 29 40 1 0 0 0 0 30 32 2 0 0 0 0 30 39 1 0 0 0 0 31 32 1 0 0 0 0 31 41 1 0 0 0 0 32 33 1 0 0 0 0 33 35 2 0 0 0 0 33 38 1 0 0 0 0 36 42 2 0 0 0 0 37 42 1 0 0 0 0 40 42 1 0 0 0 0 41 42 1 0 0 0 0 M CHG 2 34 1 37 -1 M END $$$$

External Identifiers

TTD	DNC000442
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	132290
ChEBI
CAS Number

Drug Properties

Molecular Weight	631.27
ALogP	-4.8634
MLogP	3.99
XLogP	10.604
HDA	4
HBD	0
Rotatable Bonds	26
TPSA	136.05
RO5 Violation	2