NPASS drugs

Drug Information

Drug ID:	NPD1908
Drug Name:	Pd-0325901
Molecular Formula:	C16H14F3IN2O4
Canonical SMILES:	OC[C@H](CON=C(c1ccc(c(c1Nc1ccc(cc1F)I)F)F)O)O
Standard InCHI:	InChI=1S/C16H14F3IN2O4/c17-11-3-2-10(16(25)22-26-7-9(24)6-23)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23-24H,6-7H2,(H,22,25)/t9-/m1/s1
Standard InCHIKey:	SUDAHWBOROXANE-SECBINFHSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1908

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	171
0.1-0.2	1147
0.2-0.3	7684
0.3-0.4	8793
0.4-0.5	9925
0.5-0.6	2898
0.6-0.7	264
0.7-0.8	8
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
Intermediate Similarity	0.75	NPC37584
Intermediate Similarity	0.7466	NPC476689
Intermediate Similarity	0.7466	NPC476685
Intermediate Similarity	0.7466	NPC476687
Intermediate Similarity	0.7379	NPC259098
Intermediate Similarity	0.7379	NPC197680
Intermediate Similarity	0.7365	NPC184437
Intermediate Similarity	0.7021	NPC147957
Remote Similarity	0.6939	NPC325013
Remote Similarity	0.6913	NPC101372
Remote Similarity	0.6875	NPC300596
Remote Similarity	0.6875	NPC237649
Remote Similarity	0.6867	NPC226662
Remote Similarity	0.6839	NPC314394
Remote Similarity	0.6832	NPC288445
Remote Similarity	0.6826	NPC476118
Remote Similarity	0.6821	NPC270009
Remote Similarity	0.6812	NPC302790
Remote Similarity	0.6792	NPC470824
Remote Similarity	0.6686	NPC34508
Remote Similarity	0.6667	NPC85651
Remote Similarity	0.6629	NPC472443
Remote Similarity	0.6627	NPC141353
Remote Similarity	0.6627	NPC102423
Remote Similarity	0.6606	NPC471132
Remote Similarity	0.6584	NPC472242
Remote Similarity	0.6581	NPC253476
Remote Similarity	0.6573	NPC471742
Remote Similarity	0.6561	NPC126637
Remote Similarity	0.655	NPC182131
Remote Similarity	0.6545	NPC184161
Remote Similarity	0.6541	NPC43477
Remote Similarity	0.6529	NPC139506
Remote Similarity	0.6529	NPC292143
Remote Similarity	0.6528	NPC205652
Remote Similarity	0.6527	NPC10730
Remote Similarity	0.6527	NPC10875
Remote Similarity	0.6522	NPC472103
Remote Similarity	0.6517	NPC472444
Remote Similarity	0.6514	NPC471743
Remote Similarity	0.6513	NPC476950
Remote Similarity	0.6509	NPC131718
Remote Similarity	0.6503	NPC161292
Remote Similarity	0.6503	NPC254798
Remote Similarity	0.6497	NPC159589
Remote Similarity	0.6475	NPC211551
Remote Similarity	0.6471	NPC476231
Remote Similarity	0.6467	NPC470507
Remote Similarity	0.6467	NPC471458
Remote Similarity	0.6461	NPC192270
Remote Similarity	0.646	NPC60553
Remote Similarity	0.6458	NPC474544
Remote Similarity	0.6458	NPC1986
Remote Similarity	0.6447	NPC250476
Remote Similarity	0.6425	NPC471785
Remote Similarity	0.6414	NPC470550
Remote Similarity	0.6412	NPC320064
Remote Similarity	0.64	NPC313791
Remote Similarity	0.64	NPC474409
Remote Similarity	0.6398	NPC472241
Remote Similarity	0.6398	NPC205403
Remote Similarity	0.6384	NPC293472
Remote Similarity	0.6375	NPC47986
Remote Similarity	0.6374	NPC88970
Remote Similarity	0.6364	NPC472586
Remote Similarity	0.6353	NPC291359
Remote Similarity	0.6347	NPC153769
Remote Similarity	0.6343	NPC470498
Remote Similarity	0.6343	NPC158129
Remote Similarity	0.6339	NPC46413
Remote Similarity	0.6337	NPC40779
Remote Similarity	0.6337	NPC311276
Remote Similarity	0.6333	NPC48938
Remote Similarity	0.6331	NPC178681
Remote Similarity	0.6328	NPC203754
Remote Similarity	0.6328	NPC150048
Remote Similarity	0.6322	NPC154293
Remote Similarity	0.6322	NPC44161
Remote Similarity	0.6316	NPC473320
Remote Similarity	0.6313	NPC198339
Remote Similarity	0.6301	NPC471130
Remote Similarity	0.6296	NPC32200
Remote Similarity	0.6294	NPC469762
Remote Similarity	0.6292	NPC283152
Remote Similarity	0.6286	NPC126481
Remote Similarity	0.628	NPC242556
Remote Similarity	0.628	NPC471598
Remote Similarity	0.6275	NPC474479
Remote Similarity	0.6273	NPC242933
Remote Similarity	0.6273	NPC472243
Remote Similarity	0.6271	NPC329688
Remote Similarity	0.6271	NPC189812
Remote Similarity	0.6268	NPC79618
Remote Similarity	0.6264	NPC476319
Remote Similarity	0.6259	NPC101139
Remote Similarity	0.6257	NPC72980
Remote Similarity	0.625	NPC287358
Remote Similarity	0.6243	NPC102008
Remote Similarity	0.6243	NPC19679
Remote Similarity	0.6236	NPC473432
Remote Similarity	0.6235	NPC314113
Remote Similarity	0.6235	NPC469785
Remote Similarity	0.6229	NPC317430
Remote Similarity	0.6228	NPC37548
Remote Similarity	0.6228	NPC318086
Remote Similarity	0.6226	NPC173295
Remote Similarity	0.6222	NPC475685
Remote Similarity	0.6221	NPC27904
Remote Similarity	0.622	NPC311330
Remote Similarity	0.6209	NPC190007
Remote Similarity	0.6204	NPC33168
Remote Similarity	0.6203	NPC208757
Remote Similarity	0.6199	NPC138018
Remote Similarity	0.6199	NPC26850
Remote Similarity	0.6193	NPC257354
Remote Similarity	0.6185	NPC191863
Remote Similarity	0.6185	NPC35510
Remote Similarity	0.6185	NPC253667
Remote Similarity	0.6185	NPC133470
Remote Similarity	0.6185	NPC177404
Remote Similarity	0.6185	NPC289776
Remote Similarity	0.6181	NPC65855
Remote Similarity	0.6181	NPC292758
Remote Similarity	0.6178	NPC231382
Remote Similarity	0.6175	NPC94943
Remote Similarity	0.6175	NPC473189
Remote Similarity	0.6174	NPC313449
Remote Similarity	0.6171	NPC54988
Remote Similarity	0.6171	NPC19555
Remote Similarity	0.617	NPC304761
Remote Similarity	0.617	NPC147000
Remote Similarity	0.617	NPC226778
Remote Similarity	0.617	NPC150254
Remote Similarity	0.6167	NPC88363
Remote Similarity	0.6166	NPC477135
Remote Similarity	0.6163	NPC230869
Remote Similarity	0.6162	NPC34271
Remote Similarity	0.6159	NPC130931
Remote Similarity	0.6154	NPC477159
Remote Similarity	0.6154	NPC212535
Remote Similarity	0.6154	NPC244741
Remote Similarity	0.6154	NPC139291
Remote Similarity	0.6154	NPC472108
Remote Similarity	0.6154	NPC472110
Remote Similarity	0.6154	NPC472109
Remote Similarity	0.6149	NPC222982
Remote Similarity	0.6149	NPC313757
Remote Similarity	0.6149	NPC189116
Remote Similarity	0.6149	NPC159319
Remote Similarity	0.6145	NPC129624
Remote Similarity	0.6145	NPC146370
Remote Similarity	0.6145	NPC264589
Remote Similarity	0.6144	NPC328683
Remote Similarity	0.6144	NPC283130
Remote Similarity	0.6143	NPC327226
Remote Similarity	0.6141	NPC90415
Remote Similarity	0.614	NPC315257
Remote Similarity	0.614	NPC285469
Remote Similarity	0.6136	NPC470971
Remote Similarity	0.6134	NPC470500
Remote Similarity	0.6133	NPC478032
Remote Similarity	0.6131	NPC124005
Remote Similarity	0.6127	NPC235628
Remote Similarity	0.6124	NPC97525
Remote Similarity	0.6122	NPC314141
Remote Similarity	0.6122	NPC296163
Remote Similarity	0.612	NPC62069
Remote Similarity	0.6118	NPC26872
Remote Similarity	0.6117	NPC79293
Remote Similarity	0.6117	NPC279401
Remote Similarity	0.6111	NPC181527
Remote Similarity	0.6111	NPC151939
Remote Similarity	0.6108	NPC119700
Remote Similarity	0.6105	NPC478049
Remote Similarity	0.6105	NPC314948
Remote Similarity	0.6105	NPC469428
Remote Similarity	0.6103	NPC476483
Remote Similarity	0.6099	NPC302191
Remote Similarity	0.6095	NPC475763
Remote Similarity	0.6094	NPC249040
Remote Similarity	0.6092	NPC315214
Remote Similarity	0.6092	NPC47298
Remote Similarity	0.6092	NPC72291
Remote Similarity	0.6087	NPC62510
Remote Similarity	0.6082	NPC38736
Remote Similarity	0.6077	NPC256268
Remote Similarity	0.6064	NPC99666
Remote Similarity	0.6058	NPC20142
Remote Similarity	0.6058	NPC215351
Remote Similarity	0.6057	NPC32028
Remote Similarity	0.6056	NPC56618
Remote Similarity	0.6056	NPC288785
Remote Similarity	0.6056	NPC288943
Remote Similarity	0.6056	NPC134586
Remote Similarity	0.6053	NPC326232
Remote Similarity	0.6053	NPC476218
Remote Similarity	0.6053	NPC108804
Remote Similarity	0.6051	NPC470505
Remote Similarity	0.6051	NPC477839
Remote Similarity	0.6049	NPC166667

Drug Structure

NPD1908 OpenBabel08211701392D 30 31 0 0 1 0 0 0 0 0999 V2000 2.5981 -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 -1.7321 -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 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 3.5000 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 -2.5981 4.5000 0.0000 C 0 0 2 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 -0.8660 -1.5000 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 1.7321 0.0000 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 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 I 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 -1.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 O 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 -4.3301 6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 4 13 1 0 0 0 0 5 8 2 0 0 0 0 5 12 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 8 20 1 0 0 0 0 9 6 1 1 0 0 0 9 24 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 14 2 0 0 0 0 11 17 1 0 0 0 0 12 13 2 0 0 0 0 12 18 1 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 21 1 0 0 0 0 16 22 2 3 0 0 0 16 25 1 0 0 0 0 21 27 1 0 0 0 0 22 26 1 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000363
DrugBank	DB07101
ChEMBL	CHEMBL507361
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9826528
ChEBI	88249
CAS Number	391210-10-9

Drug Properties

Molecular Weight	482.00
ALogP	1.2553
MLogP	2.12
XLogP	4.122
HDA	4
HBD	4
Rotatable Bonds	14
TPSA	94.31
RO5 Violation	0