NPASS drugs

Drug Information

Drug ID:	NPD7802
Drug Name:	CL-329753
Molecular Formula:	C33H40N2O4S
Canonical SMILES:	COc1cc(ccc1OC)C(Sc1ccc(cc1)C)(CCCCCN1CCc2c(C1)cc(c(c2)OC)OC)C#N
Standard InCHI:	InChI=1S/C33H40N2O4S/c1-24-9-12-28(13-10-24)40-33(23-34,27-11-14-29(36-2)32(21-27)39-5)16-7-6-8-17-35-18-15-25-19-30(37-3)31(38-4)20-26(25)22-35/h9-14,19-21H,6-8,15-18,22H2,1-5H3
Standard InCHIKey:	HLOQUFKUYZBZLI-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7802

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	292
0.1-0.2	1456
0.2-0.3	6654
0.3-0.4	6511
0.4-0.5	6972
0.5-0.6	7513
0.6-0.7	1109
0.7-0.8	359
0.8-0.85	24
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	0.8323	NPC213206
Intermediate Similarity	0.8323	NPC328750
Intermediate Similarity	0.8323	NPC188163
Intermediate Similarity	0.8323	NPC474915
Intermediate Similarity	0.8282	NPC247639
Intermediate Similarity	0.8282	NPC25084
Intermediate Similarity	0.8258	NPC314682
Intermediate Similarity	0.8217	NPC128019
Intermediate Similarity	0.8217	NPC476567
Intermediate Similarity	0.8217	NPC136860
Intermediate Similarity	0.8125	NPC51957
Intermediate Similarity	0.8125	NPC476144
Intermediate Similarity	0.8125	NPC210437
Intermediate Similarity	0.8125	NPC16107
Intermediate Similarity	0.8125	NPC106295
Intermediate Similarity	0.8075	NPC7467
Intermediate Similarity	0.8065	NPC167944
Intermediate Similarity	0.8065	NPC42793
Intermediate Similarity	0.8065	NPC231884
Intermediate Similarity	0.8036	NPC475393
Intermediate Similarity	0.8026	NPC160193
Intermediate Similarity	0.8025	NPC219162
Intermediate Similarity	0.8025	NPC92541
Intermediate Similarity	0.8	NPC185838
Intermediate Similarity	0.7963	NPC135538
Intermediate Similarity	0.7963	NPC147390
Intermediate Similarity	0.7963	NPC24233
Intermediate Similarity	0.7963	NPC475959
Intermediate Similarity	0.7963	NPC476571
Intermediate Similarity	0.7963	NPC246587
Intermediate Similarity	0.7963	NPC428
Intermediate Similarity	0.7963	NPC130941
Intermediate Similarity	0.7941	NPC268503
Intermediate Similarity	0.7941	NPC317272
Intermediate Similarity	0.7941	NPC240841
Intermediate Similarity	0.7941	NPC256012
Intermediate Similarity	0.7941	NPC250846
Intermediate Similarity	0.7941	NPC42549
Intermediate Similarity	0.7927	NPC326316
Intermediate Similarity	0.7927	NPC81733
Intermediate Similarity	0.7901	NPC476151
Intermediate Similarity	0.7901	NPC144863
Intermediate Similarity	0.7901	NPC191376
Intermediate Similarity	0.7901	NPC95075
Intermediate Similarity	0.7901	NPC179825
Intermediate Similarity	0.7901	NPC90844
Intermediate Similarity	0.7901	NPC321505
Intermediate Similarity	0.7901	NPC253883
Intermediate Similarity	0.7895	NPC172403
Intermediate Similarity	0.7892	NPC80129
Intermediate Similarity	0.7892	NPC187022
Intermediate Similarity	0.7866	NPC88249
Intermediate Similarity	0.7866	NPC192768
Intermediate Similarity	0.7866	NPC151895
Intermediate Similarity	0.7866	NPC97221
Intermediate Similarity	0.7866	NPC220858
Intermediate Similarity	0.7818	NPC476568
Intermediate Similarity	0.7805	NPC103379
Intermediate Similarity	0.7805	NPC477565
Intermediate Similarity	0.7798	NPC476572
Intermediate Similarity	0.7784	NPC204828
Intermediate Similarity	0.7784	NPC325871
Intermediate Similarity	0.7784	NPC172765
Intermediate Similarity	0.7784	NPC110416
Intermediate Similarity	0.7784	NPC249797
Intermediate Similarity	0.7784	NPC54379
Intermediate Similarity	0.7784	NPC138487
Intermediate Similarity	0.7784	NPC295691
Intermediate Similarity	0.7784	NPC193949
Intermediate Similarity	0.7784	NPC39701
Intermediate Similarity	0.7784	NPC469817
Intermediate Similarity	0.7784	NPC278799
Intermediate Similarity	0.7784	NPC127674
Intermediate Similarity	0.7784	NPC244112
Intermediate Similarity	0.7784	NPC207757
Intermediate Similarity	0.7784	NPC276588
Intermediate Similarity	0.7784	NPC216459
Intermediate Similarity	0.7784	NPC189266
Intermediate Similarity	0.7784	NPC41178
Intermediate Similarity	0.7784	NPC5238
Intermediate Similarity	0.7784	NPC2413
Intermediate Similarity	0.7784	NPC99659
Intermediate Similarity	0.7784	NPC184026
Intermediate Similarity	0.7778	NPC130926
Intermediate Similarity	0.7771	NPC233029
Intermediate Similarity	0.7771	NPC210148
Intermediate Similarity	0.7765	NPC60186
Intermediate Similarity	0.7759	NPC317145
Intermediate Similarity	0.7759	NPC317439
Intermediate Similarity	0.7759	NPC227060
Intermediate Similarity	0.7759	NPC63646
Intermediate Similarity	0.7759	NPC10908
Intermediate Similarity	0.7759	NPC76682
Intermediate Similarity	0.7759	NPC115284
Intermediate Similarity	0.7759	NPC276890
Intermediate Similarity	0.7759	NPC198498
Intermediate Similarity	0.7751	NPC216816
Intermediate Similarity	0.775	NPC323204
Intermediate Similarity	0.7738	NPC146288
Intermediate Similarity	0.7719	NPC233650
Intermediate Similarity	0.7714	NPC251580
Intermediate Similarity	0.7714	NPC41376
Intermediate Similarity	0.7714	NPC12424
Intermediate Similarity	0.7714	NPC129518
Intermediate Similarity	0.7711	NPC476579
Intermediate Similarity	0.7697	NPC207824
Intermediate Similarity	0.7697	NPC60538
Intermediate Similarity	0.7679	NPC93593
Intermediate Similarity	0.7674	NPC134858
Intermediate Similarity	0.7665	NPC26601
Intermediate Similarity	0.7657	NPC108434
Intermediate Similarity	0.7657	NPC475215
Intermediate Similarity	0.7643	NPC160692
Intermediate Similarity	0.7633	NPC234392
Intermediate Similarity	0.7633	NPC126519
Intermediate Similarity	0.7633	NPC186063
Intermediate Similarity	0.7633	NPC203784
Intermediate Similarity	0.7633	NPC170503
Intermediate Similarity	0.7633	NPC31311
Intermediate Similarity	0.7627	NPC293093
Intermediate Similarity	0.761	NPC131204
Intermediate Similarity	0.761	NPC7018
Intermediate Similarity	0.761	NPC301050
Intermediate Similarity	0.7605	NPC76213
Intermediate Similarity	0.7605	NPC277669
Intermediate Similarity	0.7602	NPC166014
Intermediate Similarity	0.7602	NPC306902
Intermediate Similarity	0.7602	NPC477559
Intermediate Similarity	0.7602	NPC160298
Intermediate Similarity	0.7602	NPC27410
Intermediate Similarity	0.7602	NPC266753
Intermediate Similarity	0.7602	NPC232924
Intermediate Similarity	0.7586	NPC150879
Intermediate Similarity	0.7586	NPC210140
Intermediate Similarity	0.7574	NPC76079
Intermediate Similarity	0.7572	NPC284183
Intermediate Similarity	0.7572	NPC4138
Intermediate Similarity	0.7572	NPC121275
Intermediate Similarity	0.7562	NPC253429
Intermediate Similarity	0.7547	NPC11147
Intermediate Similarity	0.7545	NPC274026
Intermediate Similarity	0.7544	NPC111485
Intermediate Similarity	0.7542	NPC243454
Intermediate Similarity	0.7542	NPC475479
Intermediate Similarity	0.7531	NPC470925
Intermediate Similarity	0.7529	NPC476432
Intermediate Similarity	0.7529	NPC24264
Intermediate Similarity	0.7515	NPC477564
Intermediate Similarity	0.7515	NPC2295
Intermediate Similarity	0.7514	NPC324144
Intermediate Similarity	0.75	NPC239584
Intermediate Similarity	0.75	NPC195538
Intermediate Similarity	0.75	NPC286119
Intermediate Similarity	0.7486	NPC247389
Intermediate Similarity	0.7486	NPC117188
Intermediate Similarity	0.7486	NPC205421
Intermediate Similarity	0.7486	NPC306555
Intermediate Similarity	0.7486	NPC474931
Intermediate Similarity	0.7486	NPC81218
Intermediate Similarity	0.7486	NPC145832
Intermediate Similarity	0.7486	NPC12053
Intermediate Similarity	0.7486	NPC158376
Intermediate Similarity	0.7471	NPC169743
Intermediate Similarity	0.7471	NPC225774
Intermediate Similarity	0.7471	NPC477563
Intermediate Similarity	0.7471	NPC16805
Intermediate Similarity	0.7471	NPC96603
Intermediate Similarity	0.7471	NPC276944
Intermediate Similarity	0.7471	NPC238530
Intermediate Similarity	0.7471	NPC196447
Intermediate Similarity	0.7471	NPC167546
Intermediate Similarity	0.7471	NPC302527
Intermediate Similarity	0.7471	NPC78222
Intermediate Similarity	0.7471	NPC13504
Intermediate Similarity	0.7471	NPC232514
Intermediate Similarity	0.7471	NPC306843
Intermediate Similarity	0.7471	NPC253043
Intermediate Similarity	0.7471	NPC212794
Intermediate Similarity	0.7471	NPC136508
Intermediate Similarity	0.7459	NPC311973
Intermediate Similarity	0.7459	NPC42663
Intermediate Similarity	0.7459	NPC30779
Intermediate Similarity	0.7459	NPC299990
Intermediate Similarity	0.7459	NPC279228
Intermediate Similarity	0.7459	NPC258657
Intermediate Similarity	0.7459	NPC181796
Intermediate Similarity	0.7459	NPC54654
Intermediate Similarity	0.7459	NPC104196
Intermediate Similarity	0.7459	NPC290582
Intermediate Similarity	0.7459	NPC285931
Intermediate Similarity	0.7459	NPC328155
Intermediate Similarity	0.7459	NPC271013
Intermediate Similarity	0.7459	NPC49075
Intermediate Similarity	0.7459	NPC8836
Intermediate Similarity	0.7459	NPC185639
Intermediate Similarity	0.7459	NPC223690
Intermediate Similarity	0.7459	NPC217748
Intermediate Similarity	0.7459	NPC290005
Intermediate Similarity	0.7459	NPC239824
Intermediate Similarity	0.7459	NPC15414

Drug Structure

NPD7802 OpenBabel08211712032D 40 43 0 0 1 0 0 0 0 0999 V2000 -10.7942 -1.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 6.0000 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 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 5.5000 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 0.0000 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 -9.2942 -1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7942 -0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7942 -0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2942 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 4.0000 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 -7.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 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 -0.8660 -1.5000 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 -6.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2942 -1.0981 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 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2942 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 4.5000 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 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -5.7942 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 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 -6.0622 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7942 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 36 1 0 0 0 0 3 37 1 0 0 0 0 4 38 1 0 0 0 0 5 39 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 12 1 0 0 0 0 9 24 2 0 0 0 0 10 13 2 0 0 0 0 10 24 1 0 0 0 0 11 14 2 0 0 0 0 11 27 1 0 0 0 0 12 28 2 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 18 1 0 0 0 0 15 25 1 0 0 0 0 16 33 1 0 0 0 0 17 35 1 0 0 0 0 18 35 1 0 0 0 0 19 25 2 0 0 0 0 19 30 1 0 0 0 0 20 26 2 0 0 0 0 20 31 1 0 0 0 0 21 27 2 0 0 0 0 21 32 1 0 0 0 0 22 26 1 0 0 0 0 22 35 1 0 0 0 0 23 33 1 0 0 0 0 23 34 3 0 0 0 0 25 26 1 0 0 0 0 27 33 1 0 0 0 0 28 40 1 0 0 0 0 29 32 2 0 0 0 0 29 36 1 0 0 0 0 30 31 2 0 0 0 0 30 37 1 0 0 0 0 31 38 1 0 0 0 0 32 39 1 0 0 0 0 33 40 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB005613
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	560.27
ALogP	0.4704
MLogP	4.32
XLogP	6.469
HDA	2
HBD	0
Rotatable Bonds	18
TPSA	89.25
RO5 Violation	2