NPASS drugs

Drug Information

Drug ID:	NPD5816
Drug Name:	ZD-0870
Molecular Formula:	C24H20F6N6O2
Canonical SMILES:	Fc1ccc(c(c1)F)[C@@](Cn1cncn1)(Cn1cnc(n1)/C=C/c1ccc(cc1)OCC(C(F)F)(F)F)O
Standard InCHI:	InChI=1S/C24H20F6N6O2/c25-17-4-7-19(20(26)9-17)23(37,10-35-14-31-13-33-35)11-36-15-32-21(34-36)8-3-16-1-5-18(6-2-16)38-12-24(29,30)22(27)28/h1-9,13-15,22,37H,10-12H2/b8-3+/t23-/m1/s1
Standard InCHIKey:	FZEJTXCSLUORDW-DHXBXMGCSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5816

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	350
0.1-0.2	1896
0.2-0.3	10152
0.3-0.4	3385
0.4-0.5	12878
0.5-0.6	2194
0.6-0.7	35
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	0.6699	NPC280638
Remote Similarity	0.6564	NPC160666
Remote Similarity	0.6544	NPC242923
Remote Similarity	0.6416	NPC263835
Remote Similarity	0.641	NPC22014
Remote Similarity	0.6378	NPC475998
Remote Similarity	0.629	NPC212850
Remote Similarity	0.629	NPC189724
Remote Similarity	0.629	NPC83289
Remote Similarity	0.6263	NPC245974
Remote Similarity	0.6243	NPC247298
Remote Similarity	0.6236	NPC95733
Remote Similarity	0.6236	NPC62101
Remote Similarity	0.6218	NPC477795
Remote Similarity	0.6218	NPC477796
Remote Similarity	0.6218	NPC477805
Remote Similarity	0.6218	NPC477806
Remote Similarity	0.6205	NPC62995
Remote Similarity	0.6195	NPC308906
Remote Similarity	0.6195	NPC250178
Remote Similarity	0.618	NPC211218
Remote Similarity	0.6171	NPC43275
Remote Similarity	0.6162	NPC237227
Remote Similarity	0.6111	NPC29477
Remote Similarity	0.608	NPC256369
Remote Similarity	0.6073	NPC475774
Remote Similarity	0.6071	NPC471603
Remote Similarity	0.6061	NPC35761
Remote Similarity	0.6053	NPC136924
Remote Similarity	0.6052	NPC315822
Remote Similarity	0.6045	NPC321133
Remote Similarity	0.6042	NPC313414
Remote Similarity	0.6017	NPC130570
Remote Similarity	0.6	NPC471953
Remote Similarity	0.6	NPC328267
Remote Similarity	0.5992	NPC228206
Remote Similarity	0.5991	NPC471615
Remote Similarity	0.5983	NPC237978
Remote Similarity	0.5982	NPC113369
Remote Similarity	0.5974	NPC46970
Remote Similarity	0.5965	NPC12100
Remote Similarity	0.5957	NPC115595
Remote Similarity	0.5944	NPC471314
Remote Similarity	0.5944	NPC471315
Remote Similarity	0.5941	NPC254700
Remote Similarity	0.5939	NPC467439
Remote Similarity	0.5926	NPC214988
Remote Similarity	0.5914	NPC274732
Remote Similarity	0.5902	NPC301713
Remote Similarity	0.5892	NPC471614
Remote Similarity	0.5882	NPC180504
Remote Similarity	0.5882	NPC267237
Remote Similarity	0.587	NPC251571
Remote Similarity	0.5864	NPC168861
Remote Similarity	0.5862	NPC17305
Remote Similarity	0.5855	NPC135349
Remote Similarity	0.5854	NPC90984
Remote Similarity	0.5852	NPC303370
Remote Similarity	0.5842	NPC14600
Remote Similarity	0.5842	NPC204848
Remote Similarity	0.5842	NPC193528
Remote Similarity	0.5842	NPC312770
Remote Similarity	0.5842	NPC41473
Remote Similarity	0.5842	NPC160607
Remote Similarity	0.5838	NPC155838
Remote Similarity	0.5829	NPC470392
Remote Similarity	0.5829	NPC214869
Remote Similarity	0.5826	NPC473053
Remote Similarity	0.5816	NPC277857
Remote Similarity	0.5816	NPC115144
Remote Similarity	0.5813	NPC472923
Remote Similarity	0.5812	NPC299583
Remote Similarity	0.5808	NPC47672
Remote Similarity	0.5806	NPC35961
Remote Similarity	0.5806	NPC195749
Remote Similarity	0.5806	NPC52029
Remote Similarity	0.5805	NPC166837
Remote Similarity	0.58	NPC56635
Remote Similarity	0.58	NPC315257
Remote Similarity	0.58	NPC233926
Remote Similarity	0.5787	NPC470935
Remote Similarity	0.5787	NPC471032
Remote Similarity	0.5782	NPC144114
Remote Similarity	0.5775	NPC114102
Remote Similarity	0.5773	NPC63628
Remote Similarity	0.5773	NPC178466
Remote Similarity	0.5773	NPC78530
Remote Similarity	0.5771	NPC14390
Remote Similarity	0.5766	NPC472031
Remote Similarity	0.5766	NPC472066
Remote Similarity	0.5766	NPC472067
Remote Similarity	0.5765	NPC132771
Remote Similarity	0.5758	NPC258222
Remote Similarity	0.5753	NPC471306
Remote Similarity	0.5753	NPC471321
Remote Similarity	0.5752	NPC476465
Remote Similarity	0.5749	NPC85482
Remote Similarity	0.5745	NPC247018
Remote Similarity	0.5745	NPC97870
Remote Similarity	0.5745	NPC307123
Remote Similarity	0.5743	NPC56271
Remote Similarity	0.5738	NPC323244
Remote Similarity	0.5738	NPC255253
Remote Similarity	0.5731	NPC150447
Remote Similarity	0.573	NPC218323
Remote Similarity	0.5727	NPC469589
Remote Similarity	0.5723	NPC24101
Remote Similarity	0.5723	NPC96224
Remote Similarity	0.5714	NPC5462
Remote Similarity	0.5714	NPC169766
Remote Similarity	0.5714	NPC474902
Remote Similarity	0.5707	NPC52764
Remote Similarity	0.5707	NPC76412
Remote Similarity	0.5699	NPC153990
Remote Similarity	0.5699	NPC186898
Remote Similarity	0.5694	NPC17698
Remote Similarity	0.5693	NPC87363
Remote Similarity	0.5691	NPC41801
Remote Similarity	0.5691	NPC289330
Remote Similarity	0.5691	NPC17388
Remote Similarity	0.5691	NPC471308
Remote Similarity	0.5691	NPC53596
Remote Similarity	0.5691	NPC160120
Remote Similarity	0.5677	NPC254610
Remote Similarity	0.5661	NPC118419
Remote Similarity	0.5659	NPC83279
Remote Similarity	0.5652	NPC470936
Remote Similarity	0.565	NPC13397
Remote Similarity	0.5647	NPC170114
Remote Similarity	0.5646	NPC474881
Remote Similarity	0.5644	NPC156311
Remote Similarity	0.5644	NPC207675
Remote Similarity	0.5644	NPC212699
Remote Similarity	0.5644	NPC292003
Remote Similarity	0.5643	NPC328924
Remote Similarity	0.5642	NPC82963
Remote Similarity	0.5641	NPC100478
Remote Similarity	0.5641	NPC222039
Remote Similarity	0.5638	NPC470706
Remote Similarity	0.5635	NPC9373
Remote Similarity	0.5631	NPC50380
Remote Similarity	0.5631	NPC179250
Remote Similarity	0.5628	NPC315542
Remote Similarity	0.5622	NPC472068
Remote Similarity	0.5622	NPC52475
Remote Similarity	0.5617	NPC132642
Remote Similarity	0.5616	NPC319320
Remote Similarity	0.5616	NPC471448
Remote Similarity	0.5616	NPC287757
Remote Similarity	0.5611	NPC323948
Remote Similarity	0.5611	NPC311737
Remote Similarity	0.5611	NPC38458
Remote Similarity	0.5605	NPC18487
Remote Similarity	0.5604	NPC233650
Remote Similarity	0.5603	NPC470549
Remote Similarity	0.5602	NPC218530
Remote Similarity	0.56	NPC114659
Remote Similarity	0.56	NPC139699
Remote Similarity	0.56	NPC182119

Drug Structure

NPD5816 OpenBabel08211708292D 39 42 0 0 1 0 0 0 0 0999 V2000 4.6476 0.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9431 2.3029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9250 0.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3660 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5611 1.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8566 2.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3660 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1160 1.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6340 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3882 1.9408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4487 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2796 0.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4067 0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8385 1.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6656 2.1218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6340 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2024 1.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4063 3.3420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3017 2.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -4.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2321 -1.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.5973 3.9298 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.3198 3.7488 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.2963 2.2430 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.7085 1.4340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9487 0.9704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3364 1.5827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4706 1.6285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 0.1045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3660 0.6340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 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 6.5792 2.5286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 16 2 0 0 0 0 2 6 2 0 0 0 0 2 16 1 0 0 0 0 3 8 2 0 0 0 0 3 16 1 0 0 0 0 4 7 2 0 0 0 0 4 17 1 0 0 0 0 5 18 2 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 21 1 0 0 0 0 9 17 2 0 0 0 0 9 20 1 0 0 0 0 10 35 1 0 0 0 0 11 23 1 0 0 0 0 11 36 1 0 0 0 0 12 24 1 0 0 0 0 12 38 1 0 0 0 0 13 31 1 0 0 0 0 13 33 2 0 0 0 0 14 31 2 0 0 0 0 14 35 1 0 0 0 0 15 32 2 0 0 0 0 15 36 1 0 0 0 0 17 25 1 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 26 1 0 0 0 0 21 32 1 0 0 0 0 21 34 2 0 0 0 0 22 24 1 0 0 0 0 22 27 1 0 0 0 0 22 28 1 0 0 0 0 23 10 1 1 0 0 0 23 37 1 0 0 0 0 24 29 1 0 0 0 0 24 30 1 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 37 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008648
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	538.16
ALogP	1.6845
MLogP	2.56
XLogP	5.32
HDA	7
HBD	1
Rotatable Bonds	18
TPSA	90.88
RO5 Violation	2