NPASS drugs

Drug Information

Drug ID:	NPD4857
Drug Name:	RSV-604
Molecular Formula:	C22H17FN4O2
Canonical SMILES:	OC(=Nc1ccccc1F)N[C@H]1N=C(c2ccccc2)c2c(N=C1O)cccc2
Standard InCHI:	InChI=1S/C22H17FN4O2/c23-16-11-5-7-13-18(16)25-22(29)27-20-21(28)24-17-12-6-4-10-15(17)19(26-20)14-8-2-1-3-9-14/h1-13,20H,(H,24,28)(H2,25,27,29)/t20-/m1/s1
Standard InCHIKey:	MTPVBMVUENFFLL-HXUWFJFHSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4857

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	228
0.1-0.2	2460
0.2-0.3	11405
0.3-0.4	11594
0.4-0.5	3618
0.5-0.6	1439
0.6-0.7	145
0.7-0.8	1
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	0.7333	NPC317564
Remote Similarity	0.6985	NPC313449
Remote Similarity	0.6972	NPC476950
Remote Similarity	0.694	NPC314141
Remote Similarity	0.6935	NPC108339
Remote Similarity	0.6838	NPC288232
Remote Similarity	0.6818	NPC302790
Remote Similarity	0.6815	NPC187036
Remote Similarity	0.6809	NPC283130
Remote Similarity	0.6809	NPC328683
Remote Similarity	0.6748	NPC78154
Remote Similarity	0.6746	NPC471319
Remote Similarity	0.6746	NPC471320
Remote Similarity	0.6739	NPC192209
Remote Similarity	0.6692	NPC164802
Remote Similarity	0.6692	NPC474430
Remote Similarity	0.6667	NPC273830
Remote Similarity	0.6667	NPC321617
Remote Similarity	0.6642	NPC205652
Remote Similarity	0.6603	NPC254798
Remote Similarity	0.6569	NPC296163
Remote Similarity	0.6554	NPC476685
Remote Similarity	0.6554	NPC476687
Remote Similarity	0.6554	NPC476689
Remote Similarity	0.6547	NPC147957
Remote Similarity	0.6531	NPC9856
Remote Similarity	0.6522	NPC470550
Remote Similarity	0.6454	NPC264580
Remote Similarity	0.6446	NPC49217
Remote Similarity	0.6438	NPC477937
Remote Similarity	0.6433	NPC204141
Remote Similarity	0.6429	NPC2823
Remote Similarity	0.642	NPC84317
Remote Similarity	0.6405	NPC125746
Remote Similarity	0.6395	NPC478079
Remote Similarity	0.6382	NPC325599
Remote Similarity	0.6327	NPC252794
Remote Similarity	0.6316	NPC178681
Remote Similarity	0.6316	NPC300299
Remote Similarity	0.6312	NPC37548
Remote Similarity	0.631	NPC63751
Remote Similarity	0.6309	NPC226662
Remote Similarity	0.6308	NPC311242
Remote Similarity	0.6291	NPC471322
Remote Similarity	0.6266	NPC242556
Remote Similarity	0.625	NPC184437
Remote Similarity	0.625	NPC37584
Remote Similarity	0.625	NPC79618
Remote Similarity	0.6242	NPC154478
Remote Similarity	0.6242	NPC135141
Remote Similarity	0.6242	NPC92796
Remote Similarity	0.6226	NPC314372
Remote Similarity	0.622	NPC191444
Remote Similarity	0.6211	NPC187951
Remote Similarity	0.6207	NPC475915
Remote Similarity	0.6203	NPC136002
Remote Similarity	0.6203	NPC190296
Remote Similarity	0.6202	NPC471309
Remote Similarity	0.6202	NPC476483
Remote Similarity	0.6188	NPC143872
Remote Similarity	0.6185	NPC59269
Remote Similarity	0.6181	NPC162689
Remote Similarity	0.6181	NPC54102
Remote Similarity	0.6174	NPC145754
Remote Similarity	0.6173	NPC24678
Remote Similarity	0.6173	NPC105818
Remote Similarity	0.6168	NPC191863
Remote Similarity	0.6168	NPC133470
Remote Similarity	0.6168	NPC225018
Remote Similarity	0.6168	NPC470203
Remote Similarity	0.6168	NPC289776
Remote Similarity	0.6168	NPC88970
Remote Similarity	0.616	NPC203076
Remote Similarity	0.6159	NPC38736
Remote Similarity	0.6159	NPC470507
Remote Similarity	0.6154	NPC243162
Remote Similarity	0.6144	NPC313352
Remote Similarity	0.6144	NPC473930
Remote Similarity	0.6142	NPC176858
Remote Similarity	0.6135	NPC117032
Remote Similarity	0.6125	NPC159856
Remote Similarity	0.6124	NPC108800
Remote Similarity	0.6121	NPC285469
Remote Similarity	0.6119	NPC291610
Remote Similarity	0.6111	NPC473031
Remote Similarity	0.6111	NPC124005
Remote Similarity	0.6108	NPC470204
Remote Similarity	0.6108	NPC68650
Remote Similarity	0.6101	NPC472103
Remote Similarity	0.6098	NPC295021
Remote Similarity	0.6098	NPC469765
Remote Similarity	0.6098	NPC469786
Remote Similarity	0.6098	NPC259644
Remote Similarity	0.6098	NPC469763
Remote Similarity	0.6098	NPC469760
Remote Similarity	0.6098	NPC73952
Remote Similarity	0.6098	NPC471132
Remote Similarity	0.6098	NPC25008
Remote Similarity	0.6095	NPC471130
Remote Similarity	0.609	NPC314102
Remote Similarity	0.609	NPC251722
Remote Similarity	0.6084	NPC469762
Remote Similarity	0.6078	NPC475450
Remote Similarity	0.6071	NPC476231
Remote Similarity	0.6067	NPC250361
Remote Similarity	0.6063	NPC262393
Remote Similarity	0.6061	NPC80597
Remote Similarity	0.6061	NPC212376
Remote Similarity	0.6061	NPC70922
Remote Similarity	0.6061	NPC211572
Remote Similarity	0.6061	NPC476219
Remote Similarity	0.6061	NPC476297
Remote Similarity	0.6061	NPC75540
Remote Similarity	0.6059	NPC49954
Remote Similarity	0.6059	NPC160105
Remote Similarity	0.6059	NPC474561
Remote Similarity	0.6048	NPC15839
Remote Similarity	0.604	NPC474926
Remote Similarity	0.604	NPC122718
Remote Similarity	0.6038	NPC63157
Remote Similarity	0.6038	NPC473868
Remote Similarity	0.6036	NPC138293
Remote Similarity	0.6036	NPC476118
Remote Similarity	0.6036	NPC113056
Remote Similarity	0.6026	NPC122553
Remote Similarity	0.6026	NPC132636
Remote Similarity	0.6026	NPC197680
Remote Similarity	0.6026	NPC325252
Remote Similarity	0.6026	NPC259098
Remote Similarity	0.6026	NPC218268
Remote Similarity	0.6025	NPC324445
Remote Similarity	0.6024	NPC469785
Remote Similarity	0.6016	NPC470877
Remote Similarity	0.6016	NPC307456
Remote Similarity	0.6014	NPC434
Remote Similarity	0.6013	NPC88097
Remote Similarity	0.6013	NPC207428
Remote Similarity	0.6013	NPC22079
Remote Similarity	0.6013	NPC316202
Remote Similarity	0.6013	NPC471574
Remote Similarity	0.6012	NPC122141
Remote Similarity	0.6012	NPC279918
Remote Similarity	0.6	NPC319579
Remote Similarity	0.6	NPC314114
Remote Similarity	0.6	NPC81561
Remote Similarity	0.6	NPC68354
Remote Similarity	0.5988	NPC288838
Remote Similarity	0.5988	NPC299594
Remote Similarity	0.5988	NPC216643
Remote Similarity	0.5988	NPC194411
Remote Similarity	0.5988	NPC129042
Remote Similarity	0.5987	NPC473762
Remote Similarity	0.5987	NPC83214
Remote Similarity	0.5987	NPC472245
Remote Similarity	0.5985	NPC25565
Remote Similarity	0.5978	NPC15102
Remote Similarity	0.5976	NPC206592
Remote Similarity	0.5976	NPC53947
Remote Similarity	0.5976	NPC16667
Remote Similarity	0.5976	NPC282231
Remote Similarity	0.5975	NPC469761
Remote Similarity	0.5975	NPC59084
Remote Similarity	0.5975	NPC469779
Remote Similarity	0.5975	NPC469780
Remote Similarity	0.5975	NPC2949
Remote Similarity	0.5975	NPC469783
Remote Similarity	0.5975	NPC469768
Remote Similarity	0.5975	NPC469767
Remote Similarity	0.5975	NPC469784
Remote Similarity	0.5974	NPC101165
Remote Similarity	0.5969	NPC141139
Remote Similarity	0.5969	NPC471307
Remote Similarity	0.5969	NPC121872
Remote Similarity	0.5969	NPC78041
Remote Similarity	0.5969	NPC209764
Remote Similarity	0.5969	NPC159178
Remote Similarity	0.5969	NPC74936
Remote Similarity	0.5969	NPC172128
Remote Similarity	0.5965	NPC109447
Remote Similarity	0.5964	NPC207726
Remote Similarity	0.5964	NPC471458
Remote Similarity	0.5962	NPC198988
Remote Similarity	0.5956	NPC304187
Remote Similarity	0.5956	NPC477167
Remote Similarity	0.5956	NPC477166
Remote Similarity	0.5956	NPC473342
Remote Similarity	0.5954	NPC7067
Remote Similarity	0.5954	NPC469330
Remote Similarity	0.5954	NPC355
Remote Similarity	0.5952	NPC475990
Remote Similarity	0.5952	NPC221786
Remote Similarity	0.5952	NPC474880
Remote Similarity	0.5951	NPC109787
Remote Similarity	0.5951	NPC471957
Remote Similarity	0.5951	NPC21605
Remote Similarity	0.5948	NPC473587
Remote Similarity	0.5944	NPC94752
Remote Similarity	0.5942	NPC473498
Remote Similarity	0.5941	NPC194640
Remote Similarity	0.5941	NPC247987

Drug Structure

NPD4857 OpenBabel08211706322D 32 35 0 0 1 0 0 0 0 0999 V2000 -2.0078 -4.8127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0328 -4.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6879 -4.0796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3653 -2.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1119 -2.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8653 -1.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1119 -1.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7381 -3.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3932 -3.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3653 -2.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2459 -3.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3653 -0.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2459 -1.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4182 -2.9015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1347 -1.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3799 -2.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3653 -0.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3799 -1.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1235 -1.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7818 -0.2686 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9556 0.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5139 -0.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5139 -3.2686 0.0000 F 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 -3.5139 -1.2686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8565 -1.2658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6478 0.2314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1046 1.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3799 0.2314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6478 1.2314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0355 1.6489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2459 -0.2686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 8 1 0 0 0 0 3 9 2 0 0 0 0 4 6 2 0 0 0 0 4 10 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 2 0 0 0 0 12 17 2 0 0 0 0 13 18 2 0 0 0 0 14 19 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 19 26 2 0 0 0 0 20 21 1 0 0 0 0 20 26 1 0 0 0 0 20 27 1 6 0 0 0 21 24 2 0 0 0 0 21 28 1 0 0 0 0 22 25 2 3 0 0 0 22 27 1 0 0 0 0 22 29 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003805
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	388.13
ALogP	0.3556
MLogP	3.11
XLogP	7.469
HDA	6
HBD	3
Rotatable Bonds	7
TPSA	89.57
RO5 Violation	1