NPASS drugs

Drug Information

Drug ID:	NPD2331
Drug Name:	ZD-6169
Molecular Formula:	C17H14F3NO3
Canonical SMILES:	O=C(c1ccccc1)c1ccc(cc1)NC(=O)[C@@](C(F)(F)F)(O)C
Standard InCHI:	InChI=1S/C17H14F3NO3/c1-16(24,17(18,19)20)15(23)21-13-9-7-12(8-10-13)14(22)11-5-3-2-4-6-11/h2-10,24H,1H3,(H,21,23)/t16-/m0/s1
Standard InCHIKey:	LVEDGSIMCSQNNX-INIZCTEOSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2331

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	131
0.1-0.2	1683
0.2-0.3	7385
0.3-0.4	11373
0.4-0.5	8391
0.5-0.6	1716
0.6-0.7	177
0.7-0.8	33
0.8-0.85	1
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	0.8092	NPC226143
Intermediate Similarity	0.7926	NPC192533
Intermediate Similarity	0.781	NPC322433
Intermediate Similarity	0.7793	NPC472241
Intermediate Similarity	0.7778	NPC268534
Intermediate Similarity	0.777	NPC472245
Intermediate Similarity	0.7761	NPC179605
Intermediate Similarity	0.7761	NPC279385
Intermediate Similarity	0.7737	NPC472244
Intermediate Similarity	0.7737	NPC470343
Intermediate Similarity	0.7704	NPC103292
Intermediate Similarity	0.7655	NPC472243
Intermediate Similarity	0.7635	NPC472242
Intermediate Similarity	0.7591	NPC254698
Intermediate Similarity	0.7571	NPC209389
Intermediate Similarity	0.7571	NPC150863
Intermediate Similarity	0.7518	NPC314431
Intermediate Similarity	0.7518	NPC280807
Intermediate Similarity	0.7518	NPC194562
Intermediate Similarity	0.7445	NPC257490
Intermediate Similarity	0.7415	NPC242933
Intermediate Similarity	0.7391	NPC39818
Intermediate Similarity	0.7368	NPC57051
Intermediate Similarity	0.7299	NPC177684
Intermediate Similarity	0.7299	NPC291962
Intermediate Similarity	0.7248	NPC471164
Intermediate Similarity	0.7246	NPC161956
Intermediate Similarity	0.7246	NPC112373
Intermediate Similarity	0.7246	NPC258531
Intermediate Similarity	0.7176	NPC172170
Intermediate Similarity	0.7077	NPC38262
Intermediate Similarity	0.7067	NPC315051
Intermediate Similarity	0.702	NPC2823
Intermediate Similarity	0.7	NPC83214
Remote Similarity	0.6993	NPC314186
Remote Similarity	0.6943	NPC314223
Remote Similarity	0.6928	NPC478040
Remote Similarity	0.6923	NPC300596
Remote Similarity	0.6923	NPC237649
Remote Similarity	0.6903	NPC478039
Remote Similarity	0.6883	NPC130797
Remote Similarity	0.6871	NPC314098
Remote Similarity	0.6855	NPC295021
Remote Similarity	0.6846	NPC162417
Remote Similarity	0.6846	NPC316104
Remote Similarity	0.6842	NPC207554
Remote Similarity	0.68	NPC300299
Remote Similarity	0.6786	NPC475594
Remote Similarity	0.6746	NPC475607
Remote Similarity	0.6733	NPC253476
Remote Similarity	0.6711	NPC287358
Remote Similarity	0.6706	NPC474081
Remote Similarity	0.6688	NPC43477
Remote Similarity	0.6687	NPC182131
Remote Similarity	0.6667	NPC136002
Remote Similarity	0.6667	NPC318183
Remote Similarity	0.6644	NPC474926
Remote Similarity	0.6643	NPC150323
Remote Similarity	0.6641	NPC75496
Remote Similarity	0.6608	NPC14849
Remote Similarity	0.66	NPC40364
Remote Similarity	0.6588	NPC248862
Remote Similarity	0.6588	NPC470548
Remote Similarity	0.6588	NPC328611
Remote Similarity	0.657	NPC475761
Remote Similarity	0.657	NPC475094
Remote Similarity	0.657	NPC474041
Remote Similarity	0.6562	NPC473329
Remote Similarity	0.6562	NPC144691
Remote Similarity	0.6558	NPC469560
Remote Similarity	0.6554	NPC72473
Remote Similarity	0.6554	NPC58827
Remote Similarity	0.6554	NPC307437
Remote Similarity	0.6552	NPC470317
Remote Similarity	0.6544	NPC434
Remote Similarity	0.6533	NPC316746
Remote Similarity	0.6531	NPC205946
Remote Similarity	0.6527	NPC115232
Remote Similarity	0.6524	NPC76982
Remote Similarity	0.6481	NPC117032
Remote Similarity	0.6474	NPC471574
Remote Similarity	0.6474	NPC182057
Remote Similarity	0.6474	NPC131450
Remote Similarity	0.6474	NPC147298
Remote Similarity	0.6474	NPC470301
Remote Similarity	0.6471	NPC292265
Remote Similarity	0.6471	NPC173295
Remote Similarity	0.6467	NPC179224
Remote Similarity	0.6467	NPC138293
Remote Similarity	0.6467	NPC477432
Remote Similarity	0.6467	NPC113056
Remote Similarity	0.6467	NPC187231
Remote Similarity	0.646	NPC13526
Remote Similarity	0.6452	NPC319645
Remote Similarity	0.6446	NPC315368
Remote Similarity	0.6433	NPC177261
Remote Similarity	0.6433	NPC73280
Remote Similarity	0.6412	NPC471943
Remote Similarity	0.6407	NPC35510
Remote Similarity	0.6407	NPC253667
Remote Similarity	0.6397	NPC167336
Remote Similarity	0.6391	NPC279527
Remote Similarity	0.6391	NPC214960
Remote Similarity	0.6387	NPC122553
Remote Similarity	0.6376	NPC119326
Remote Similarity	0.6374	NPC355
Remote Similarity	0.6369	NPC316202
Remote Similarity	0.6369	NPC189116
Remote Similarity	0.6358	NPC151635
Remote Similarity	0.635	NPC473498
Remote Similarity	0.6333	NPC313293
Remote Similarity	0.6331	NPC71132
Remote Similarity	0.6328	NPC176858
Remote Similarity	0.6323	NPC471123
Remote Similarity	0.6316	NPC472118
Remote Similarity	0.6316	NPC126458
Remote Similarity	0.6313	NPC473815
Remote Similarity	0.631	NPC214106
Remote Similarity	0.6306	NPC130251
Remote Similarity	0.6304	NPC79618
Remote Similarity	0.6296	NPC242000
Remote Similarity	0.6294	NPC471652
Remote Similarity	0.6292	NPC49184
Remote Similarity	0.6291	NPC122235
Remote Similarity	0.6289	NPC308197
Remote Similarity	0.6287	NPC154478
Remote Similarity	0.6287	NPC36495
Remote Similarity	0.6287	NPC471122
Remote Similarity	0.6279	NPC191444
Remote Similarity	0.6276	NPC229353
Remote Similarity	0.6273	NPC324445
Remote Similarity	0.6266	NPC301760
Remote Similarity	0.6265	NPC84317
Remote Similarity	0.6264	NPC471743
Remote Similarity	0.626	NPC291070
Remote Similarity	0.626	NPC246757
Remote Similarity	0.6259	NPC302790
Remote Similarity	0.6257	NPC470971
Remote Similarity	0.6257	NPC473484
Remote Similarity	0.625	NPC309531
Remote Similarity	0.625	NPC472102
Remote Similarity	0.6243	NPC324091
Remote Similarity	0.6236	NPC471742
Remote Similarity	0.6234	NPC130655
Remote Similarity	0.6228	NPC104345
Remote Similarity	0.6213	NPC476231
Remote Similarity	0.6213	NPC293458
Remote Similarity	0.6201	NPC133003
Remote Similarity	0.619	NPC130931
Remote Similarity	0.619	NPC276085
Remote Similarity	0.6188	NPC314287
Remote Similarity	0.6188	NPC316405
Remote Similarity	0.6187	NPC55529
Remote Similarity	0.6185	NPC6982
Remote Similarity	0.6176	NPC204867
Remote Similarity	0.6173	NPC146370
Remote Similarity	0.6169	NPC207428
Remote Similarity	0.6158	NPC475685
Remote Similarity	0.6158	NPC11149
Remote Similarity	0.6149	NPC252572
Remote Similarity	0.6149	NPC470822
Remote Similarity	0.6149	NPC285622
Remote Similarity	0.6145	NPC477003
Remote Similarity	0.6142	NPC229477
Remote Similarity	0.614	NPC471130
Remote Similarity	0.614	NPC471124
Remote Similarity	0.6133	NPC226794
Remote Similarity	0.6131	NPC123241
Remote Similarity	0.6131	NPC222029
Remote Similarity	0.6131	NPC61013
Remote Similarity	0.6124	NPC30445
Remote Similarity	0.612	NPC476460
Remote Similarity	0.6118	NPC88970
Remote Similarity	0.6118	NPC469741
Remote Similarity	0.6104	NPC231382
Remote Similarity	0.6099	NPC473666
Remote Similarity	0.6099	NPC221873
Remote Similarity	0.6095	NPC193410
Remote Similarity	0.6093	NPC79698
Remote Similarity	0.6092	NPC469671
Remote Similarity	0.6092	NPC126676
Remote Similarity	0.6081	NPC27833
Remote Similarity	0.6081	NPC316582
Remote Similarity	0.6074	NPC246412
Remote Similarity	0.6069	NPC224970
Remote Similarity	0.6069	NPC167724
Remote Similarity	0.6069	NPC70949
Remote Similarity	0.6069	NPC223595
Remote Similarity	0.6067	NPC91179
Remote Similarity	0.6065	NPC53044
Remote Similarity	0.6059	NPC93653
Remote Similarity	0.6059	NPC248117
Remote Similarity	0.6058	NPC291610
Remote Similarity	0.6054	NPC228515
Remote Similarity	0.6054	NPC220698
Remote Similarity	0.6053	NPC314278
Remote Similarity	0.6053	NPC250476
Remote Similarity	0.6047	NPC69057
Remote Similarity	0.6036	NPC477887
Remote Similarity	0.6036	NPC113946

Drug Structure

NPD2331 OpenBabel08211702172D 26 27 0 0 1 0 0 0 0 0999 V2000 -0.5000 1.1340 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 -4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 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 -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 0.0000 -1.0000 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 -1.7321 -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 -2.5981 -1.5000 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 2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5000 2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 3.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 3.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 O 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 1.7321 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 11 2 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 12 2 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 14 1 0 0 0 0 13 21 1 0 0 0 0 14 22 2 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 15 23 2 0 0 0 0 16 1 1 1 0 0 0 16 17 1 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 21 25 1 0 0 0 0 24 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010330
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	337.09
ALogP	-0.1062
MLogP	2.56
XLogP	4.891
HDA	4
HBD	2
Rotatable Bonds	11
TPSA	66.4
RO5 Violation	0