NPASS drugs

Drug Information

Drug ID:	NPD3474
Drug Name:	Jak2 inhibitors (myeloproliferative disorders), AstraZeneca
Molecular Formula:	C19H22FN7OS
Canonical SMILES:	Fc1ccc(nc1)[C@@H](N=c1nc(cc([nH]1)Nc1ncc(s1)C)N1CCOCC1)C
Standard InCHI:	InChI=1S/C19H22FN7OS/c1-12-10-22-19(29-12)25-16-9-17(27-5-7-28-8-6-27)26-18(24-16)23-13(2)15-4-3-14(20)11-21-15/h3-4,9-11,13H,5-8H2,1-2H3,(H2,22,23,24,25,26)/t13-/m0/s1
Standard InCHIKey:	XCGHYXHBCOQVTC-ZDUSSCGKSA-N
Max Developmental Stage:	Discovery
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3474

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	643
0.1-0.2	11582
0.2-0.3	13362
0.3-0.4	2338
0.4-0.5	1705
0.5-0.6	1179
0.6-0.7	81
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	0.6961	NPC469308
Remote Similarity	0.6631	NPC120070
Remote Similarity	0.6615	NPC317054
Remote Similarity	0.6524	NPC470233
Remote Similarity	0.6373	NPC225018
Remote Similarity	0.6373	NPC470203
Remote Similarity	0.6349	NPC469975
Remote Similarity	0.6328	NPC287895
Remote Similarity	0.6321	NPC470204
Remote Similarity	0.6321	NPC122141
Remote Similarity	0.6296	NPC40070
Remote Similarity	0.6294	NPC91895
Remote Similarity	0.629	NPC173344
Remote Similarity	0.6283	NPC476219
Remote Similarity	0.6276	NPC49217
Remote Similarity	0.6261	NPC149014
Remote Similarity	0.6256	NPC78375
Remote Similarity	0.6256	NPC469813
Remote Similarity	0.6256	NPC476446
Remote Similarity	0.6238	NPC164228
Remote Similarity	0.6238	NPC16659
Remote Similarity	0.6237	NPC320863
Remote Similarity	0.6235	NPC84268
Remote Similarity	0.6222	NPC471322
Remote Similarity	0.6215	NPC135488
Remote Similarity	0.6205	NPC77022
Remote Similarity	0.619	NPC294693
Remote Similarity	0.6188	NPC265710
Remote Similarity	0.6186	NPC143325
Remote Similarity	0.6178	NPC216221
Remote Similarity	0.6176	NPC163055
Remote Similarity	0.6173	NPC478182
Remote Similarity	0.6158	NPC273714
Remote Similarity	0.615	NPC20144
Remote Similarity	0.6139	NPC248454
Remote Similarity	0.6138	NPC143872
Remote Similarity	0.6134	NPC469897
Remote Similarity	0.6133	NPC101165
Remote Similarity	0.6122	NPC253687
Remote Similarity	0.6122	NPC478185
Remote Similarity	0.6108	NPC104049
Remote Similarity	0.6108	NPC12649
Remote Similarity	0.6099	NPC470731
Remote Similarity	0.6096	NPC19170
Remote Similarity	0.6091	NPC478184
Remote Similarity	0.6091	NPC147810
Remote Similarity	0.6089	NPC280852
Remote Similarity	0.6085	NPC204141
Remote Similarity	0.6079	NPC253987
Remote Similarity	0.6076	NPC39092
Remote Similarity	0.6062	NPC200214
Remote Similarity	0.6059	NPC240088
Remote Similarity	0.6059	NPC68354
Remote Similarity	0.6059	NPC473380
Remote Similarity	0.605	NPC316756
Remote Similarity	0.604	NPC275305
Remote Similarity	0.604	NPC37423
Remote Similarity	0.6036	NPC471603
Remote Similarity	0.6034	NPC151779
Remote Similarity	0.6031	NPC476297
Remote Similarity	0.6031	NPC477815
Remote Similarity	0.6029	NPC472289
Remote Similarity	0.6023	NPC48564
Remote Similarity	0.6023	NPC265605
Remote Similarity	0.6023	NPC182570
Remote Similarity	0.6021	NPC179787
Remote Similarity	0.6021	NPC471957
Remote Similarity	0.6021	NPC201380
Remote Similarity	0.602	NPC293487
Remote Similarity	0.6017	NPC297862
Remote Similarity	0.6011	NPC476322
Remote Similarity	0.6011	NPC27740
Remote Similarity	0.601	NPC216713
Remote Similarity	0.6009	NPC314930
Remote Similarity	0.6009	NPC214827
Remote Similarity	0.6	NPC51054
Remote Similarity	0.6	NPC40530
Remote Similarity	0.6	NPC314281
Remote Similarity	0.6	NPC216159
Remote Similarity	0.6	NPC134079
Remote Similarity	0.6	NPC313421
Remote Similarity	0.599	NPC255229
Remote Similarity	0.599	NPC284678
Remote Similarity	0.599	NPC81229
Remote Similarity	0.599	NPC321911
Remote Similarity	0.599	NPC108011
Remote Similarity	0.599	NPC314557
Remote Similarity	0.5989	NPC88097
Remote Similarity	0.5983	NPC476817
Remote Similarity	0.5979	NPC325903
Remote Similarity	0.5979	NPC42483
Remote Similarity	0.5979	NPC161108
Remote Similarity	0.5978	NPC146373
Remote Similarity	0.5978	NPC245244
Remote Similarity	0.5978	NPC166424
Remote Similarity	0.5974	NPC107160
Remote Similarity	0.5971	NPC307191
Remote Similarity	0.597	NPC194411
Remote Similarity	0.5969	NPC63545
Remote Similarity	0.5962	NPC15102
Remote Similarity	0.5956	NPC256893
Remote Similarity	0.5956	NPC470732
Remote Similarity	0.5952	NPC231655
Remote Similarity	0.5951	NPC176199
Remote Similarity	0.5951	NPC11126
Remote Similarity	0.5951	NPC215795
Remote Similarity	0.595	NPC474561
Remote Similarity	0.595	NPC49954
Remote Similarity	0.595	NPC478183
Remote Similarity	0.5939	NPC327095
Remote Similarity	0.5939	NPC312942
Remote Similarity	0.5939	NPC206819
Remote Similarity	0.5939	NPC318065
Remote Similarity	0.5939	NPC56765
Remote Similarity	0.5939	NPC475990
Remote Similarity	0.5938	NPC469811
Remote Similarity	0.5938	NPC470111
Remote Similarity	0.5934	NPC476131
Remote Similarity	0.5931	NPC315715
Remote Similarity	0.593	NPC473901
Remote Similarity	0.5928	NPC475024
Remote Similarity	0.5928	NPC470823
Remote Similarity	0.5926	NPC88121
Remote Similarity	0.592	NPC63751
Remote Similarity	0.5919	NPC54981
Remote Similarity	0.5916	NPC285731
Remote Similarity	0.5916	NPC314372
Remote Similarity	0.5913	NPC228835
Remote Similarity	0.5913	NPC40455
Remote Similarity	0.5907	NPC282531
Remote Similarity	0.5905	NPC74382
Remote Similarity	0.5905	NPC206251
Remote Similarity	0.5904	NPC73767
Remote Similarity	0.5902	NPC69914
Remote Similarity	0.5902	NPC59269
Remote Similarity	0.5899	NPC56856
Remote Similarity	0.5897	NPC21461
Remote Similarity	0.5895	NPC190296
Remote Similarity	0.5889	NPC69277
Remote Similarity	0.5888	NPC236711
Remote Similarity	0.5882	NPC314102
Remote Similarity	0.5882	NPC251722
Remote Similarity	0.5882	NPC125746
Remote Similarity	0.588	NPC265576
Remote Similarity	0.5879	NPC282231
Remote Similarity	0.5879	NPC89490
Remote Similarity	0.5877	NPC224327
Remote Similarity	0.5876	NPC105818
Remote Similarity	0.5876	NPC24678
Remote Similarity	0.5876	NPC148592
Remote Similarity	0.5874	NPC141377
Remote Similarity	0.5873	NPC469761
Remote Similarity	0.5873	NPC469768
Remote Similarity	0.5873	NPC469779
Remote Similarity	0.5873	NPC469780
Remote Similarity	0.5873	NPC469767
Remote Similarity	0.5873	NPC469783
Remote Similarity	0.5873	NPC469784
Remote Similarity	0.5871	NPC54988
Remote Similarity	0.5871	NPC56233
Remote Similarity	0.5871	NPC475920
Remote Similarity	0.5869	NPC477166
Remote Similarity	0.5869	NPC473342
Remote Similarity	0.5869	NPC477167
Remote Similarity	0.5869	NPC304187
Remote Similarity	0.5867	NPC54744
Remote Similarity	0.5865	NPC161143
Remote Similarity	0.5865	NPC472110
Remote Similarity	0.5865	NPC472109
Remote Similarity	0.5862	NPC470498
Remote Similarity	0.5856	NPC66699
Remote Similarity	0.585	NPC21174
Remote Similarity	0.585	NPC311276
Remote Similarity	0.585	NPC194640
Remote Similarity	0.585	NPC271797
Remote Similarity	0.5847	NPC329896
Remote Similarity	0.5847	NPC475105
Remote Similarity	0.5847	NPC475090
Remote Similarity	0.5845	NPC73994
Remote Similarity	0.5845	NPC182507
Remote Similarity	0.5844	NPC64216
Remote Similarity	0.5842	NPC317430
Remote Similarity	0.5842	NPC469766
Remote Similarity	0.5838	NPC469785
Remote Similarity	0.5833	NPC472123
Remote Similarity	0.5829	NPC229173
Remote Similarity	0.5829	NPC279918
Remote Similarity	0.5825	NPC326575
Remote Similarity	0.5822	NPC153980
Remote Similarity	0.5822	NPC6865
Remote Similarity	0.5821	NPC195507
Remote Similarity	0.5821	NPC2165
Remote Similarity	0.582	NPC104483
Remote Similarity	0.582	NPC110126
Remote Similarity	0.5819	NPC11863
Remote Similarity	0.5816	NPC469765
Remote Similarity	0.5816	NPC25008
Remote Similarity	0.5816	NPC259644
Remote Similarity	0.5816	NPC469786
Remote Similarity	0.5816	NPC469760

Drug Structure

NPD3474 OpenBabel08211703112D 31 34 0 0 1 0 0 0 0 0999 V2000 1.6637 0.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1097 1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7078 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8417 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 3.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 3.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 4.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 4.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8417 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1097 0.4067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.7078 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9757 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5738 -1.5933 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.9757 -1.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 1.4013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2437 -0.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 -0.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 -0.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 1.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 2.9067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 4.9067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 -1.0933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 -1.0933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 3 4 2 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 7 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 8 28 1 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 10 12 2 0 0 0 0 10 22 1 0 0 0 0 11 14 2 0 0 0 0 11 21 1 0 0 0 0 12 29 1 0 0 0 0 13 2 1 6 0 0 0 13 15 1 0 0 0 0 13 23 1 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 17 26 2 0 0 0 0 17 27 1 0 0 0 0 18 23 2 3 0 0 0 18 24 1 0 0 0 0 18 26 1 0 0 0 0 19 22 2 0 0 0 0 19 25 1 0 0 0 0 19 29 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB005398
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	415.16
ALogP	0.1599
MLogP	2.45
XLogP	3.049
HDA	8
HBD	2
Rotatable Bonds	8
TPSA	115.27
RO5 Violation	0