NPASS drugs

Drug Information

Drug ID:	NPD4364
Drug Name:	Pf-562271
Molecular Formula:	C21H20F3N7O3S
Canonical SMILES:	O=C1Nc2c(C1)cc(cc2)Nc1ncc(c(=NCc2cccnc2N(S(=O)(=O)C)C)[nH]1)C(F)(F)F
Standard InCHI:	InChI=1S/C21H20F3N7O3S/c1-31(35(2,33)34)19-12(4-3-7-25-19)10-26-18-15(21(22,23)24)11-27-20(30-18)28-14-5-6-16-13(8-14)9-17(32)29-16/h3-8,11H,9-10H2,1-2H3,(H,29,32)(H2,26,27,28,30)
Standard InCHIKey:	MZDKLVOWGIOKTN-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4364

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	456
0.1-0.2	6364
0.2-0.3	16371
0.3-0.4	4046
0.4-0.5	1505
0.5-0.6	1583
0.6-0.7	558
0.7-0.8	7
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	0.7296	NPC308931
Intermediate Similarity	0.7296	NPC99939
Intermediate Similarity	0.7079	NPC65408
Intermediate Similarity	0.7071	NPC477003
Intermediate Similarity	0.7041	NPC11126
Intermediate Similarity	0.7023	NPC147983
Intermediate Similarity	0.7023	NPC177996
Remote Similarity	0.6985	NPC228835
Remote Similarity	0.6985	NPC21429
Remote Similarity	0.6979	NPC56233
Remote Similarity	0.6927	NPC294693
Remote Similarity	0.6919	NPC16659
Remote Similarity	0.6888	NPC469529
Remote Similarity	0.6884	NPC153980
Remote Similarity	0.6884	NPC6865
Remote Similarity	0.6869	NPC265710
Remote Similarity	0.6869	NPC248462
Remote Similarity	0.686	NPC167710
Remote Similarity	0.6837	NPC72956
Remote Similarity	0.6837	NPC161861
Remote Similarity	0.6832	NPC141612
Remote Similarity	0.6832	NPC135601
Remote Similarity	0.6832	NPC17273
Remote Similarity	0.6816	NPC467063
Remote Similarity	0.681	NPC469308
Remote Similarity	0.6798	NPC17059
Remote Similarity	0.6794	NPC474318
Remote Similarity	0.6794	NPC475914
Remote Similarity	0.6794	NPC153123
Remote Similarity	0.6794	NPC201266
Remote Similarity	0.6794	NPC220797
Remote Similarity	0.6794	NPC268744
Remote Similarity	0.6789	NPC470732
Remote Similarity	0.6789	NPC470731
Remote Similarity	0.6788	NPC271797
Remote Similarity	0.6788	NPC478182
Remote Similarity	0.6788	NPC21174
Remote Similarity	0.6788	NPC478184
Remote Similarity	0.678	NPC476460
Remote Similarity	0.6776	NPC116555
Remote Similarity	0.6774	NPC143872
Remote Similarity	0.6772	NPC200214
Remote Similarity	0.6771	NPC19170
Remote Similarity	0.6762	NPC77241
Remote Similarity	0.6762	NPC13456
Remote Similarity	0.6762	NPC166209
Remote Similarity	0.6762	NPC269203
Remote Similarity	0.6757	NPC312942
Remote Similarity	0.6757	NPC327095
Remote Similarity	0.675	NPC88110
Remote Similarity	0.6745	NPC317701
Remote Similarity	0.6736	NPC470203
Remote Similarity	0.6736	NPC194881
Remote Similarity	0.6735	NPC91895
Remote Similarity	0.6734	NPC473380
Remote Similarity	0.6734	NPC240088
Remote Similarity	0.6729	NPC243850
Remote Similarity	0.6728	NPC471193
Remote Similarity	0.6728	NPC471194
Remote Similarity	0.6726	NPC40455
Remote Similarity	0.6717	NPC317054
Remote Similarity	0.6714	NPC473376
Remote Similarity	0.6712	NPC471192
Remote Similarity	0.6704	NPC101165
Remote Similarity	0.67	NPC133003
Remote Similarity	0.6684	NPC470204
Remote Similarity	0.6684	NPC122141
Remote Similarity	0.6681	NPC297862
Remote Similarity	0.6667	NPC474389
Remote Similarity	0.6667	NPC216550
Remote Similarity	0.6652	NPC476817
Remote Similarity	0.6649	NPC478185
Remote Similarity	0.6649	NPC225018
Remote Similarity	0.6636	NPC88115
Remote Similarity	0.6635	NPC477004
Remote Similarity	0.6633	NPC114637
Remote Similarity	0.6633	NPC49217
Remote Similarity	0.6633	NPC293216
Remote Similarity	0.6632	NPC293487
Remote Similarity	0.6618	NPC476341
Remote Similarity	0.6611	NPC471322
Remote Similarity	0.6606	NPC267811
Remote Similarity	0.6602	NPC103119
Remote Similarity	0.6585	NPC94752
Remote Similarity	0.6585	NPC62749
Remote Similarity	0.6584	NPC91179
Remote Similarity	0.6584	NPC73994
Remote Similarity	0.6567	NPC64436
Remote Similarity	0.6567	NPC14113
Remote Similarity	0.6567	NPC84827
Remote Similarity	0.6567	NPC111275
Remote Similarity	0.6567	NPC145885
Remote Similarity	0.6566	NPC194411
Remote Similarity	0.6561	NPC471957
Remote Similarity	0.6555	NPC304203
Remote Similarity	0.6552	NPC191415
Remote Similarity	0.6548	NPC478183
Remote Similarity	0.6546	NPC56765
Remote Similarity	0.6546	NPC206819
Remote Similarity	0.6546	NPC318065
Remote Similarity	0.6545	NPC117032
Remote Similarity	0.6545	NPC470233
Remote Similarity	0.6543	NPC314372
Remote Similarity	0.6543	NPC470440
Remote Similarity	0.6542	NPC106757
Remote Similarity	0.654	NPC227582
Remote Similarity	0.6535	NPC55772
Remote Similarity	0.6535	NPC213468
Remote Similarity	0.6533	NPC253987
Remote Similarity	0.6524	NPC190296
Remote Similarity	0.6522	NPC255909
Remote Similarity	0.6522	NPC125746
Remote Similarity	0.652	NPC470205
Remote Similarity	0.6517	NPC267885
Remote Similarity	0.6515	NPC78020
Remote Similarity	0.6505	NPC469768
Remote Similarity	0.6505	NPC469784
Remote Similarity	0.6505	NPC469779
Remote Similarity	0.6505	NPC469783
Remote Similarity	0.6505	NPC469761
Remote Similarity	0.6505	NPC469767
Remote Similarity	0.6505	NPC469780
Remote Similarity	0.6497	NPC27740
Remote Similarity	0.6497	NPC42372
Remote Similarity	0.6492	NPC105818
Remote Similarity	0.6492	NPC24678
Remote Similarity	0.649	NPC324091
Remote Similarity	0.6488	NPC285923
Remote Similarity	0.6485	NPC284775
Remote Similarity	0.6485	NPC157583
Remote Similarity	0.6485	NPC248454
Remote Similarity	0.6485	NPC68354
Remote Similarity	0.6482	NPC32534
Remote Similarity	0.648	NPC242116
Remote Similarity	0.6479	NPC74413
Remote Similarity	0.6477	NPC120070
Remote Similarity	0.6477	NPC476219
Remote Similarity	0.6471	NPC470677
Remote Similarity	0.6471	NPC282247
Remote Similarity	0.6471	NPC469766
Remote Similarity	0.6471	NPC54744
Remote Similarity	0.6468	NPC37423
Remote Similarity	0.6468	NPC149155
Remote Similarity	0.6468	NPC110500
Remote Similarity	0.6468	NPC275305
Remote Similarity	0.6468	NPC203468
Remote Similarity	0.6465	NPC476073
Remote Similarity	0.6465	NPC474561
Remote Similarity	0.6465	NPC49954
Remote Similarity	0.6464	NPC282398
Remote Similarity	0.6459	NPC117244
Remote Similarity	0.6459	NPC473763
Remote Similarity	0.6455	NPC54981
Remote Similarity	0.6455	NPC204141
Remote Similarity	0.6453	NPC126709
Remote Similarity	0.6453	NPC248041
Remote Similarity	0.6452	NPC110126
Remote Similarity	0.6452	NPC73767
Remote Similarity	0.645	NPC165743
Remote Similarity	0.6449	NPC252338
Remote Similarity	0.6443	NPC51054
Remote Similarity	0.6442	NPC321708
Remote Similarity	0.6439	NPC102755
Remote Similarity	0.6435	NPC470730
Remote Similarity	0.6435	NPC470729
Remote Similarity	0.6435	NPC477176
Remote Similarity	0.6435	NPC477175
Remote Similarity	0.6432	NPC70949
Remote Similarity	0.6432	NPC84911
Remote Similarity	0.6432	NPC131887
Remote Similarity	0.6432	NPC63751
Remote Similarity	0.6432	NPC105127
Remote Similarity	0.6429	NPC44773
Remote Similarity	0.6429	NPC215584
Remote Similarity	0.6429	NPC272458
Remote Similarity	0.6425	NPC469763
Remote Similarity	0.6425	NPC469786
Remote Similarity	0.6425	NPC251391
Remote Similarity	0.6425	NPC25008
Remote Similarity	0.6425	NPC73952
Remote Similarity	0.6425	NPC235684
Remote Similarity	0.6425	NPC259644
Remote Similarity	0.6425	NPC469765
Remote Similarity	0.6425	NPC469760
Remote Similarity	0.6422	NPC63279
Remote Similarity	0.6417	NPC238499
Remote Similarity	0.6411	NPC314333
Remote Similarity	0.641	NPC286427
Remote Similarity	0.641	NPC469897
Remote Similarity	0.6407	NPC477177
Remote Similarity	0.6407	NPC475969
Remote Similarity	0.6407	NPC474877
Remote Similarity	0.6407	NPC475859
Remote Similarity	0.6406	NPC473878
Remote Similarity	0.6404	NPC83774
Remote Similarity	0.64	NPC471943
Remote Similarity	0.6398	NPC326422
Remote Similarity	0.6396	NPC282231
Remote Similarity	0.6395	NPC297642
Remote Similarity	0.6392	NPC80597

Drug Structure

NPD4364 OpenBabel08211705262D 38 41 0 0 0 0 0 0 0 0999 V2000 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 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 5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8793 -3.3090 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 -3.0000 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 6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4670 -2.5000 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 3.4641 -3.0000 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 -0.1340 -1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 -2.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8793 -1.6910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4670 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 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 4.3301 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1883 -0.7399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 35 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 14 2 0 0 0 0 6 16 2 0 0 0 0 7 25 2 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 11 15 2 0 0 0 0 11 27 1 0 0 0 0 12 19 2 0 0 0 0 13 16 1 0 0 0 0 14 28 1 0 0 0 0 15 18 1 0 0 0 0 15 21 1 0 0 0 0 16 29 1 0 0 0 0 17 29 1 0 0 0 0 17 32 2 0 0 0 0 18 26 2 3 0 0 0 18 30 1 0 0 0 0 19 25 1 0 0 0 0 19 31 1 0 0 0 0 20 27 2 0 0 0 0 20 28 1 0 0 0 0 20 30 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 28 36 1 0 0 0 0 29 37 1 0 0 0 0 30 38 1 0 0 0 0 31 35 1 0 0 0 0 33 35 2 0 0 0 0 34 35 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DND000005
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	16118986
ChEBI
CAS Number

Drug Properties

Molecular Weight	507.13
ALogP	-1.6851
MLogP	2.23
XLogP	2.356
HDA	10
HBD	3
Rotatable Bonds	12
TPSA	136.53
RO5 Violation	0