NPASS drugs

Drug Information

Drug ID:	NPD2356
Drug Name:	Tak-733
Molecular Formula:	C17H15F2IN4O4
Canonical SMILES:	OC[C@@H](Cn1cnc2c(c1=O)c(Nc1ccc(cc1F)I)c(c(=O)n2C)F)O
Standard InCHI:	InChI=1S/C17H15F2IN4O4/c1-23-15-12(16(27)24(7-21-15)5-9(26)6-25)14(13(19)17(23)28)22-11-3-2-8(20)4-10(11)18/h2-4,7,9,22,25-26H,5-6H2,1H3/t9-/m1/s1
Standard InCHIKey:	RCLQNICOARASSR-SECBINFHSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2356

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	132
0.1-0.2	2430
0.2-0.3	12170
0.3-0.4	12091
0.4-0.5	3274
0.5-0.6	745
0.6-0.7	48
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	0.6941	NPC138293
Remote Similarity	0.6941	NPC113056
Remote Similarity	0.6871	NPC324445
Remote Similarity	0.6864	NPC154478
Remote Similarity	0.6746	NPC84317
Remote Similarity	0.6647	NPC94167
Remote Similarity	0.6647	NPC172937
Remote Similarity	0.6592	NPC14849
Remote Similarity	0.6556	NPC147298
Remote Similarity	0.6556	NPC182057
Remote Similarity	0.6556	NPC131450
Remote Similarity	0.6494	NPC283130
Remote Similarity	0.6494	NPC328683
Remote Similarity	0.648	NPC248862
Remote Similarity	0.648	NPC328611
Remote Similarity	0.6384	NPC300631
Remote Similarity	0.6378	NPC225400
Remote Similarity	0.6364	NPC2823
Remote Similarity	0.6358	NPC300299
Remote Similarity	0.6345	NPC471155
Remote Similarity	0.6345	NPC470786
Remote Similarity	0.6345	NPC472538
Remote Similarity	0.6313	NPC270241
Remote Similarity	0.6279	NPC117032
Remote Similarity	0.625	NPC472539
Remote Similarity	0.625	NPC472540
Remote Similarity	0.625	NPC470787
Remote Similarity	0.625	NPC474430
Remote Similarity	0.6237	NPC106118
Remote Similarity	0.6218	NPC472542
Remote Similarity	0.6218	NPC472541
Remote Similarity	0.6196	NPC475094
Remote Similarity	0.6173	NPC207428
Remote Similarity	0.6158	NPC68650
Remote Similarity	0.6158	NPC471196
Remote Similarity	0.6158	NPC471195
Remote Similarity	0.6149	NPC295021
Remote Similarity	0.6149	NPC471132
Remote Similarity	0.6145	NPC83214
Remote Similarity	0.6111	NPC295548
Remote Similarity	0.6108	NPC207554
Remote Similarity	0.6074	NPC325479
Remote Similarity	0.6071	NPC301760
Remote Similarity	0.6056	NPC471130
Remote Similarity	0.6042	NPC75496
Remote Similarity	0.6039	NPC248601
Remote Similarity	0.6034	NPC88970
Remote Similarity	0.6032	NPC307396
Remote Similarity	0.599	NPC285192
Remote Similarity	0.5978	NPC472102
Remote Similarity	0.5978	NPC309531
Remote Similarity	0.5976	NPC471164
Remote Similarity	0.5969	NPC471199
Remote Similarity	0.5946	NPC475594
Remote Similarity	0.5917	NPC130251
Remote Similarity	0.5915	NPC231382
Remote Similarity	0.5914	NPC475607
Remote Similarity	0.5913	NPC471197
Remote Similarity	0.5909	NPC285381
Remote Similarity	0.5904	NPC475685
Remote Similarity	0.5904	NPC162417
Remote Similarity	0.5904	NPC316104
Remote Similarity	0.589	NPC326792
Remote Similarity	0.5889	NPC320064
Remote Similarity	0.5886	NPC179605
Remote Similarity	0.5886	NPC473329
Remote Similarity	0.5886	NPC279385
Remote Similarity	0.5885	NPC471198
Remote Similarity	0.5882	NPC474081
Remote Similarity	0.5882	NPC470301
Remote Similarity	0.5882	NPC22082
Remote Similarity	0.5882	NPC186284
Remote Similarity	0.5879	NPC476687
Remote Similarity	0.5879	NPC476689
Remote Similarity	0.5879	NPC476685
Remote Similarity	0.5865	NPC471192
Remote Similarity	0.5864	NPC250476
Remote Similarity	0.5864	NPC322433
Remote Similarity	0.5858	NPC469560
Remote Similarity	0.5856	NPC472117
Remote Similarity	0.5854	NPC226662
Remote Similarity	0.5849	NPC103292
Remote Similarity	0.5849	NPC257490
Remote Similarity	0.5838	NPC355
Remote Similarity	0.5823	NPC291962
Remote Similarity	0.5823	NPC177684
Remote Similarity	0.5813	NPC471191
Remote Similarity	0.5812	NPC470003
Remote Similarity	0.5803	NPC473815
Remote Similarity	0.5799	NPC287358
Remote Similarity	0.5799	NPC122553
Remote Similarity	0.5797	NPC153980
Remote Similarity	0.5797	NPC6865
Remote Similarity	0.5795	NPC276430
Remote Similarity	0.5786	NPC161956
Remote Similarity	0.5786	NPC112373
Remote Similarity	0.5786	NPC258531
Remote Similarity	0.5783	NPC53044
Remote Similarity	0.5775	NPC470548
Remote Similarity	0.5769	NPC288232
Remote Similarity	0.5767	NPC474041
Remote Similarity	0.5767	NPC475761
Remote Similarity	0.5763	NPC314223
Remote Similarity	0.5763	NPC154602
Remote Similarity	0.5762	NPC20322
Remote Similarity	0.5758	NPC194562
Remote Similarity	0.5749	NPC72956
Remote Similarity	0.5744	NPC128582
Remote Similarity	0.5742	NPC314141
Remote Similarity	0.5738	NPC189116
Remote Similarity	0.573	NPC122106
Remote Similarity	0.5729	NPC97584
Remote Similarity	0.5721	NPC471194
Remote Similarity	0.5721	NPC471193
Remote Similarity	0.5699	NPC472118
Remote Similarity	0.5698	NPC43477
Remote Similarity	0.5696	NPC313449
Remote Similarity	0.5691	NPC104345
Remote Similarity	0.569	NPC136002
Remote Similarity	0.5687	NPC15384
Remote Similarity	0.5687	NPC244425
Remote Similarity	0.5683	NPC472101
Remote Similarity	0.5683	NPC472120
Remote Similarity	0.5677	NPC477159
Remote Similarity	0.5676	NPC182131
Remote Similarity	0.5676	NPC214960
Remote Similarity	0.5676	NPC279527
Remote Similarity	0.5672	NPC192674
Remote Similarity	0.567	NPC473615
Remote Similarity	0.5665	NPC238499
Remote Similarity	0.5659	NPC471122
Remote Similarity	0.5652	NPC139506
Remote Similarity	0.5652	NPC292143
Remote Similarity	0.565	NPC109787
Remote Similarity	0.5648	NPC2933
Remote Similarity	0.5648	NPC21429
Remote Similarity	0.5641	NPC229484
Remote Similarity	0.564	NPC47986
Remote Similarity	0.5638	NPC285622
Remote Similarity	0.5638	NPC177261
Remote Similarity	0.5635	NPC92803
Remote Similarity	0.5635	NPC315257
Remote Similarity	0.5635	NPC129909
Remote Similarity	0.5632	NPC469537
Remote Similarity	0.5632	NPC308197
Remote Similarity	0.5632	NPC314287
Remote Similarity	0.5622	NPC471124
Remote Similarity	0.5622	NPC472106
Remote Similarity	0.5621	NPC164802
Remote Similarity	0.5621	NPC473676
Remote Similarity	0.5619	NPC259626
Remote Similarity	0.5617	NPC39818
Remote Similarity	0.5612	NPC292675
Remote Similarity	0.5612	NPC18890
Remote Similarity	0.5611	NPC281094
Remote Similarity	0.5604	NPC71238
Remote Similarity	0.5604	NPC1390
Remote Similarity	0.5604	NPC24617
Remote Similarity	0.5604	NPC62104
Remote Similarity	0.56	NPC314186

Drug Structure

NPD2356 OpenBabel08211702172D 31 33 0 0 1 0 0 0 0 0999 V2000 -0.8660 -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 0.0000 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 -0.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 5.5000 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 5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 C 0 0 2 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 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 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 -0.0000 1.0000 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 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -0.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 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 -0.0000 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 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 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 3 2 0 0 0 0 2 8 1 0 0 0 0 3 11 1 0 0 0 0 4 8 2 0 0 0 0 4 10 1 0 0 0 0 5 24 1 0 0 0 0 6 9 1 0 0 0 0 6 25 1 0 0 0 0 7 21 2 0 0 0 0 7 24 1 0 0 0 0 8 20 1 0 0 0 0 9 5 1 1 0 0 0 9 26 1 0 0 0 0 10 11 2 0 0 0 0 10 18 1 0 0 0 0 11 22 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 13 19 1 0 0 0 0 14 22 1 0 0 0 0 15 21 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 16 27 2 0 0 0 0 17 23 1 0 0 0 0 17 28 2 0 0 0 0 22 29 1 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002184
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	24963252
ChEBI
CAS Number

Drug Properties

Molecular Weight	504.01
ALogP	-0.4576
MLogP	2.12
XLogP	0.567
HDA	8
HBD	3
Rotatable Bonds	11
TPSA	105.47
RO5 Violation	0