NPASS drugs

Drug Information

Drug ID:	NPD4055
Drug Name:	ZD-6126
Molecular Formula:	C20H24NO8P
Canonical SMILES:	COc1c2c(CC[C@@H](c3c2ccc(c3)OP(=O)(O)O)N=C(O)C)cc(c1OC)OC
Standard InCHI:	InChI=1S/C20H24NO8P/c1-11(22)21-16-8-5-12-9-17(26-2)19(27-3)20(28-4)18(12)14-7-6-13(10-15(14)16)29-30(23,24)25/h6-7,9-10,16H,5,8H2,1-4H3,(H,21,22)(H2,23,24,25)/t16-/m0/s1
Standard InCHIKey:	UGBMEXLBFDAOGL-INIZCTEOSA-N
Max Developmental Stage:	Discovery
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4055

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	207
0.1-0.2	1198
0.2-0.3	4793
0.3-0.4	8510
0.4-0.5	3364
0.5-0.6	7444
0.6-0.7	4467
0.7-0.8	891
0.8-0.85	14
0.85-0.9	1
0.9-0.95	1
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
High Similarity	0.9161	NPC329837
High Similarity	0.8528	NPC68328
Intermediate Similarity	0.8323	NPC231371
Intermediate Similarity	0.8313	NPC226941
Intermediate Similarity	0.8313	NPC108957
Intermediate Similarity	0.8313	NPC14005
Intermediate Similarity	0.8095	NPC204908
Intermediate Similarity	0.8095	NPC83198
Intermediate Similarity	0.8086	NPC44642
Intermediate Similarity	0.8084	NPC13916
Intermediate Similarity	0.8084	NPC264850
Intermediate Similarity	0.8061	NPC202839
Intermediate Similarity	0.8061	NPC66678
Intermediate Similarity	0.8025	NPC275027
Intermediate Similarity	0.8024	NPC24465
Intermediate Similarity	0.8	NPC296898
Intermediate Similarity	0.7964	NPC189782
Intermediate Similarity	0.7963	NPC127402
Intermediate Similarity	0.7953	NPC152680
Intermediate Similarity	0.7953	NPC190783
Intermediate Similarity	0.7953	NPC232386
Intermediate Similarity	0.7901	NPC276665
Intermediate Similarity	0.7901	NPC265473
Intermediate Similarity	0.7895	NPC239775
Intermediate Similarity	0.7875	NPC473934
Intermediate Similarity	0.7849	NPC228040
Intermediate Similarity	0.7836	NPC118274
Intermediate Similarity	0.7836	NPC168753
Intermediate Similarity	0.7831	NPC195766
Intermediate Similarity	0.7831	NPC206736
Intermediate Similarity	0.7829	NPC195538
Intermediate Similarity	0.7824	NPC204947
Intermediate Similarity	0.7818	NPC107602
Intermediate Similarity	0.7805	NPC114124
Intermediate Similarity	0.7785	NPC328750
Intermediate Similarity	0.7785	NPC213206
Intermediate Similarity	0.7785	NPC474915
Intermediate Similarity	0.7785	NPC188163
Intermediate Similarity	0.7784	NPC476202
Intermediate Similarity	0.7771	NPC474507
Intermediate Similarity	0.7765	NPC3906
Intermediate Similarity	0.7758	NPC475557
Intermediate Similarity	0.7748	NPC301713
Intermediate Similarity	0.7746	NPC474051
Intermediate Similarity	0.7744	NPC218575
Intermediate Similarity	0.7742	NPC32778
Intermediate Similarity	0.7725	NPC476572
Intermediate Similarity	0.7722	NPC41122
Intermediate Similarity	0.7722	NPC318805
Intermediate Similarity	0.7722	NPC314682
Intermediate Similarity	0.7716	NPC476144
Intermediate Similarity	0.7716	NPC16107
Intermediate Similarity	0.7716	NPC51957
Intermediate Similarity	0.7716	NPC476151
Intermediate Similarity	0.7716	NPC210437
Intermediate Similarity	0.7716	NPC106295
Intermediate Similarity	0.7711	NPC99659
Intermediate Similarity	0.7711	NPC325871
Intermediate Similarity	0.7702	NPC185838
Intermediate Similarity	0.7697	NPC249996
Intermediate Similarity	0.7688	NPC317439
Intermediate Similarity	0.7688	NPC10908
Intermediate Similarity	0.7688	NPC227060
Intermediate Similarity	0.7688	NPC19520
Intermediate Similarity	0.7688	NPC276890
Intermediate Similarity	0.7688	NPC63646
Intermediate Similarity	0.7688	NPC149090
Intermediate Similarity	0.7688	NPC198498
Intermediate Similarity	0.7688	NPC76682
Intermediate Similarity	0.7688	NPC317145
Intermediate Similarity	0.7688	NPC115284
Intermediate Similarity	0.7684	NPC30779
Intermediate Similarity	0.7669	NPC7467
Intermediate Similarity	0.7669	NPC476571
Intermediate Similarity	0.7669	NPC428
Intermediate Similarity	0.7669	NPC135538
Intermediate Similarity	0.7669	NPC246587
Intermediate Similarity	0.7669	NPC24233
Intermediate Similarity	0.7669	NPC147390
Intermediate Similarity	0.7662	NPC126836
Intermediate Similarity	0.7657	NPC173416
Intermediate Similarity	0.7657	NPC476577
Intermediate Similarity	0.7657	NPC148709
Intermediate Similarity	0.7644	NPC129518
Intermediate Similarity	0.7644	NPC41376
Intermediate Similarity	0.7644	NPC251580
Intermediate Similarity	0.7644	NPC12424
Intermediate Similarity	0.7637	NPC85381
Intermediate Similarity	0.7633	NPC235143
Intermediate Similarity	0.7633	NPC205255
Intermediate Similarity	0.7633	NPC271388
Intermediate Similarity	0.7633	NPC119649
Intermediate Similarity	0.7633	NPC230956
Intermediate Similarity	0.7632	NPC223953
Intermediate Similarity	0.7628	NPC218530
Intermediate Similarity	0.7627	NPC286119
Intermediate Similarity	0.7622	NPC477565
Intermediate Similarity	0.7622	NPC103379
Intermediate Similarity	0.7619	NPC129603
Intermediate Similarity	0.7616	NPC12053
Intermediate Similarity	0.7616	NPC117188
Intermediate Similarity	0.7616	NPC205421
Intermediate Similarity	0.7616	NPC145832
Intermediate Similarity	0.7616	NPC474931
Intermediate Similarity	0.7616	NPC81218
Intermediate Similarity	0.7616	NPC306555
Intermediate Similarity	0.7616	NPC158376
Intermediate Similarity	0.7613	NPC93882
Intermediate Similarity	0.7613	NPC130595
Intermediate Similarity	0.7613	NPC214869
Intermediate Similarity	0.7607	NPC179825
Intermediate Similarity	0.7607	NPC191376
Intermediate Similarity	0.7607	NPC321505
Intermediate Similarity	0.7605	NPC189266
Intermediate Similarity	0.7605	NPC193949
Intermediate Similarity	0.7605	NPC5238
Intermediate Similarity	0.7605	NPC204828
Intermediate Similarity	0.7605	NPC469817
Intermediate Similarity	0.7605	NPC249797
Intermediate Similarity	0.7605	NPC123323
Intermediate Similarity	0.7605	NPC295691
Intermediate Similarity	0.7605	NPC127674
Intermediate Similarity	0.7605	NPC278799
Intermediate Similarity	0.7605	NPC207757
Intermediate Similarity	0.7605	NPC276588
Intermediate Similarity	0.7605	NPC54379
Intermediate Similarity	0.7605	NPC184026
Intermediate Similarity	0.7605	NPC172765
Intermediate Similarity	0.7605	NPC2413
Intermediate Similarity	0.7605	NPC110416
Intermediate Similarity	0.7605	NPC39701
Intermediate Similarity	0.7602	NPC136508
Intermediate Similarity	0.7602	NPC212794
Intermediate Similarity	0.7602	NPC13504
Intermediate Similarity	0.7602	NPC306843
Intermediate Similarity	0.7602	NPC78222
Intermediate Similarity	0.7602	NPC253043
Intermediate Similarity	0.7602	NPC96603
Intermediate Similarity	0.7602	NPC477563
Intermediate Similarity	0.7602	NPC196447
Intermediate Similarity	0.7598	NPC95426
Intermediate Similarity	0.7598	NPC16357
Intermediate Similarity	0.7598	NPC302245
Intermediate Similarity	0.7593	NPC5462
Intermediate Similarity	0.7588	NPC79402
Intermediate Similarity	0.7588	NPC80759
Intermediate Similarity	0.7584	NPC311973
Intermediate Similarity	0.7584	NPC217748
Intermediate Similarity	0.7584	NPC90998
Intermediate Similarity	0.7584	NPC290005
Intermediate Similarity	0.7584	NPC239824
Intermediate Similarity	0.7584	NPC8836
Intermediate Similarity	0.7584	NPC49075
Intermediate Similarity	0.7584	NPC182052
Intermediate Similarity	0.7584	NPC258657
Intermediate Similarity	0.7584	NPC229373
Intermediate Similarity	0.7584	NPC15414
Intermediate Similarity	0.7584	NPC223690
Intermediate Similarity	0.7584	NPC285931
Intermediate Similarity	0.7584	NPC271013
Intermediate Similarity	0.7584	NPC279228
Intermediate Similarity	0.7584	NPC290582
Intermediate Similarity	0.7584	NPC104196
Intermediate Similarity	0.7584	NPC185639
Intermediate Similarity	0.7584	NPC42663
Intermediate Similarity	0.7584	NPC181796
Intermediate Similarity	0.7584	NPC7715
Intermediate Similarity	0.7584	NPC251735
Intermediate Similarity	0.7584	NPC328155
Intermediate Similarity	0.7584	NPC222661
Intermediate Similarity	0.7584	NPC54654
Intermediate Similarity	0.7582	NPC291847
Intermediate Similarity	0.7582	NPC471986
Intermediate Similarity	0.7578	NPC136860
Intermediate Similarity	0.7578	NPC128019
Intermediate Similarity	0.7578	NPC476567
Intermediate Similarity	0.7574	NPC221864
Intermediate Similarity	0.7566	NPC105925
Intermediate Similarity	0.7564	NPC313737
Intermediate Similarity	0.7564	NPC102256
Intermediate Similarity	0.7564	NPC6854
Intermediate Similarity	0.7564	NPC285078
Intermediate Similarity	0.756	NPC190931
Intermediate Similarity	0.7557	NPC293093
Intermediate Similarity	0.7556	NPC65312
Intermediate Similarity	0.7556	NPC139783
Intermediate Similarity	0.7554	NPC234318
Intermediate Similarity	0.7548	NPC114102
Intermediate Similarity	0.7547	NPC299583
Intermediate Similarity	0.7544	NPC324144
Intermediate Similarity	0.7542	NPC302275
Intermediate Similarity	0.7542	NPC274716
Intermediate Similarity	0.7542	NPC254441
Intermediate Similarity	0.7542	NPC167116
Intermediate Similarity	0.7532	NPC69029
Intermediate Similarity	0.7532	NPC158142
Intermediate Similarity	0.7532	NPC154866
Intermediate Similarity	0.7532	NPC294884
Intermediate Similarity	0.7532	NPC200557
Intermediate Similarity	0.7532	NPC10314

Drug Structure

NPD4055 OpenBabel08211704332D 33 35 0 0 1 0 0 0 0 0999 V2000 0.1169 -2.6285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7485 -4.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8392 -1.8443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5945 -0.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2604 -4.6472 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 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2632 -4.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7986 -4.0434 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 -0.1056 -3.6034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8237 -3.8209 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 2.5981 -2.5000 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 1.5830 -3.9888 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4788 -3.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5289 -2.8653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1841 -2.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2091 -2.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6274 -4.2836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0612 -3.8982 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 -1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4537 -3.5329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8642 -1.6218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9144 -1.1767 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 0.0000 -0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.7942 -3.2180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 16 1 0 0 0 0 9 12 2 0 0 0 0 9 17 1 0 0 0 0 10 13 2 0 0 0 0 10 15 1 0 0 0 0 11 21 2 3 0 0 0 11 22 1 0 0 0 0 12 18 1 0 0 0 0 13 29 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 16 21 1 6 0 0 0 17 19 2 0 0 0 0 17 26 1 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 22 31 1 0 0 0 0 23 30 1 0 0 0 0 23 32 1 0 0 0 0 24 30 1 0 0 0 0 24 33 1 0 0 0 0 25 30 2 0 0 0 0 29 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013123
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	437.12
ALogP	-1.0113
MLogP	2.56
XLogP	1.141
HDA	5
HBD	3
Rotatable Bonds	13
TPSA	136.85
RO5 Violation	0