NPASS drugs

Drug Information

Drug ID:	NPD3941
Drug Name:
Molecular Formula:	C20H22FN7O
Canonical SMILES:	CCn1ncnc1COc1nn2c(cc1C(C)(C)C)nnc2c1ccccc1F
Standard InCHI:	InChI=1S/C20H22FN7O/c1-5-27-17(22-12-23-27)11-29-19-14(20(2,3)4)10-16-24-25-18(28(16)26-19)13-8-6-7-9-15(13)21/h6-10,12H,5,11H2,1-4H3
Standard InCHIKey:	QKIWQBLNTSQOLY-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3941

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	677
0.1-0.2	7082
0.2-0.3	6457
0.3-0.4	12249
0.4-0.5	2961
0.5-0.6	1383
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	0.691	NPC180504
Remote Similarity	0.681	NPC315822
Remote Similarity	0.6752	NPC160666
Remote Similarity	0.6585	NPC56271
Remote Similarity	0.6567	NPC130570
Remote Similarity	0.6564	NPC471603
Remote Similarity	0.6502	NPC475774
Remote Similarity	0.646	NPC476465
Remote Similarity	0.6455	NPC267928
Remote Similarity	0.6398	NPC471615
Remote Similarity	0.6395	NPC250178
Remote Similarity	0.6379	NPC30540
Remote Similarity	0.6376	NPC242923
Remote Similarity	0.6368	NPC19872
Remote Similarity	0.6359	NPC472289
Remote Similarity	0.6352	NPC471614
Remote Similarity	0.6336	NPC62995
Remote Similarity	0.6316	NPC228206
Remote Similarity	0.6303	NPC317054
Remote Similarity	0.6292	NPC115595
Remote Similarity	0.6256	NPC471593
Remote Similarity	0.625	NPC314954
Remote Similarity	0.6244	NPC211997
Remote Similarity	0.624	NPC469554
Remote Similarity	0.6238	NPC164664
Remote Similarity	0.6223	NPC50511
Remote Similarity	0.6211	NPC476138
Remote Similarity	0.6211	NPC245816
Remote Similarity	0.6209	NPC105758
Remote Similarity	0.6209	NPC476686
Remote Similarity	0.6209	NPC476688
Remote Similarity	0.6198	NPC21461
Remote Similarity	0.6197	NPC134586
Remote Similarity	0.619	NPC278874
Remote Similarity	0.6186	NPC308906
Remote Similarity	0.6174	NPC287208
Remote Similarity	0.6173	NPC101543
Remote Similarity	0.6172	NPC150447
Remote Similarity	0.6157	NPC477891
Remote Similarity	0.6151	NPC472031
Remote Similarity	0.6151	NPC472067
Remote Similarity	0.6151	NPC472066
Remote Similarity	0.6148	NPC141053
Remote Similarity	0.6145	NPC477795
Remote Similarity	0.6145	NPC477805
Remote Similarity	0.6145	NPC477806
Remote Similarity	0.6145	NPC477796
Remote Similarity	0.6141	NPC107160
Remote Similarity	0.6137	NPC26679
Remote Similarity	0.6137	NPC94157
Remote Similarity	0.6116	NPC194967
Remote Similarity	0.6114	NPC285558
Remote Similarity	0.6111	NPC476287
Remote Similarity	0.6103	NPC208060
Remote Similarity	0.6101	NPC284678
Remote Similarity	0.6099	NPC289786
Remote Similarity	0.6085	NPC470549
Remote Similarity	0.6079	NPC176538
Remote Similarity	0.6078	NPC469589
Remote Similarity	0.6077	NPC177404
Remote Similarity	0.6074	NPC187145
Remote Similarity	0.6071	NPC472068
Remote Similarity	0.6059	NPC170114
Remote Similarity	0.6054	NPC195268
Remote Similarity	0.6054	NPC133140
Remote Similarity	0.6052	NPC290689
Remote Similarity	0.6048	NPC118511
Remote Similarity	0.604	NPC39092
Remote Similarity	0.6036	NPC76748
Remote Similarity	0.6035	NPC287437
Remote Similarity	0.6033	NPC103687
Remote Similarity	0.6033	NPC132631
Remote Similarity	0.6027	NPC84853
Remote Similarity	0.6026	NPC208284
Remote Similarity	0.6025	NPC132642
Remote Similarity	0.6019	NPC26872
Remote Similarity	0.601	NPC26850
Remote Similarity	0.6009	NPC470474
Remote Similarity	0.6009	NPC92111
Remote Similarity	0.6009	NPC185782
Remote Similarity	0.6	NPC280638
Remote Similarity	0.5991	NPC296527
Remote Similarity	0.5983	NPC469308
Remote Similarity	0.5983	NPC167860
Remote Similarity	0.5983	NPC123976
Remote Similarity	0.5983	NPC232727
Remote Similarity	0.5976	NPC196718
Remote Similarity	0.5976	NPC295452
Remote Similarity	0.5976	NPC171393
Remote Similarity	0.5974	NPC118832
Remote Similarity	0.5974	NPC47059
Remote Similarity	0.5974	NPC264166
Remote Similarity	0.5974	NPC274291
Remote Similarity	0.5974	NPC329708
Remote Similarity	0.5974	NPC165349
Remote Similarity	0.5965	NPC187558
Remote Similarity	0.5962	NPC315257
Remote Similarity	0.5956	NPC307963
Remote Similarity	0.5956	NPC198673
Remote Similarity	0.5952	NPC316756
Remote Similarity	0.5945	NPC283152
Remote Similarity	0.5939	NPC477019
Remote Similarity	0.5936	NPC144114
Remote Similarity	0.5935	NPC475253
Remote Similarity	0.5924	NPC224632
Remote Similarity	0.5921	NPC168911
Remote Similarity	0.5919	NPC230805
Remote Similarity	0.5911	NPC102593
Remote Similarity	0.5911	NPC471323
Remote Similarity	0.5907	NPC158129
Remote Similarity	0.5907	NPC471080
Remote Similarity	0.5907	NPC469592
Remote Similarity	0.5907	NPC85482
Remote Similarity	0.5902	NPC2497
Remote Similarity	0.5897	NPC82548
Remote Similarity	0.5895	NPC18487
Remote Similarity	0.5882	NPC284559
Remote Similarity	0.588	NPC323345
Remote Similarity	0.588	NPC472111
Remote Similarity	0.588	NPC470164
Remote Similarity	0.5874	NPC254762
Remote Similarity	0.5872	NPC174672
Remote Similarity	0.5872	NPC473181
Remote Similarity	0.5866	NPC472434
Remote Similarity	0.5865	NPC472098
Remote Similarity	0.5865	NPC251160
Remote Similarity	0.5864	NPC219963
Remote Similarity	0.5864	NPC118776
Remote Similarity	0.586	NPC477888
Remote Similarity	0.5858	NPC288349
Remote Similarity	0.5858	NPC470799
Remote Similarity	0.5858	NPC8022
Remote Similarity	0.5852	NPC239954
Remote Similarity	0.5851	NPC213530
Remote Similarity	0.5851	NPC193267
Remote Similarity	0.5847	NPC199667
Remote Similarity	0.5837	NPC477815
Remote Similarity	0.5837	NPC26543
Remote Similarity	0.5837	NPC176127
Remote Similarity	0.5833	NPC473053
Remote Similarity	0.5833	NPC251090
Remote Similarity	0.5833	NPC13880
Remote Similarity	0.5826	NPC476578
Remote Similarity	0.5826	NPC476582
Remote Similarity	0.5826	NPC4071
Remote Similarity	0.5826	NPC477533
Remote Similarity	0.5826	NPC56618
Remote Similarity	0.5822	NPC97367
Remote Similarity	0.5815	NPC79293
Remote Similarity	0.5815	NPC279401
Remote Similarity	0.5815	NPC473178
Remote Similarity	0.5813	NPC473185
Remote Similarity	0.5809	NPC469594
Remote Similarity	0.5805	NPC174758
Remote Similarity	0.5802	NPC17305
Remote Similarity	0.5802	NPC74619
Remote Similarity	0.5802	NPC310118
Remote Similarity	0.5801	NPC234197
Remote Similarity	0.5801	NPC329793
Remote Similarity	0.5798	NPC473180
Remote Similarity	0.5794	NPC103388
Remote Similarity	0.5792	NPC266551
Remote Similarity	0.5792	NPC161887
Remote Similarity	0.5787	NPC476518
Remote Similarity	0.5787	NPC313189
Remote Similarity	0.5787	NPC135549
Remote Similarity	0.5785	NPC292958
Remote Similarity	0.5785	NPC20249
Remote Similarity	0.5783	NPC473186
Remote Similarity	0.5783	NPC471004
Remote Similarity	0.578	NPC312872
Remote Similarity	0.5778	NPC242928
Remote Similarity	0.5773	NPC472168
Remote Similarity	0.5769	NPC476581
Remote Similarity	0.5769	NPC36229
Remote Similarity	0.5769	NPC16452
Remote Similarity	0.5768	NPC12100
Remote Similarity	0.5767	NPC49217
Remote Similarity	0.5765	NPC75179
Remote Similarity	0.5762	NPC120070
Remote Similarity	0.576	NPC14651
Remote Similarity	0.576	NPC121658
Remote Similarity	0.5752	NPC134079
Remote Similarity	0.5749	NPC110151
Remote Similarity	0.5749	NPC257851
Remote Similarity	0.5748	NPC475998
Remote Similarity	0.5747	NPC222592
Remote Similarity	0.5747	NPC168486
Remote Similarity	0.5742	NPC469975
Remote Similarity	0.574	NPC84478
Remote Similarity	0.5737	NPC158055
Remote Similarity	0.5737	NPC39370
Remote Similarity	0.5734	NPC111624
Remote Similarity	0.5733	NPC315957
Remote Similarity	0.5733	NPC329747
Remote Similarity	0.5732	NPC96405
Remote Similarity	0.5732	NPC171409
Remote Similarity	0.5732	NPC53069
Remote Similarity	0.5732	NPC202768
Remote Similarity	0.5732	NPC296482

Drug Structure

NPD3941 OpenBabel08211704332D 29 32 0 0 0 0 0 0 0 0999 V2000 -1.4987 -4.8967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8855 -0.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1424 0.3544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2435 -1.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6897 -4.3089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6473 0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9271 -2.8532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4524 -1.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9563 -0.4158 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 0.6691 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0511 -2.6453 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 1.2872 -1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9344 -0.6237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 1.4067 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4578 -1.7317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6603 -2.8144 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 1.6092 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 0.3090 -0.9511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7942 -3.3144 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 1.5962 -2.1100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 20 1 0 0 0 0 3 20 1 0 0 0 0 4 20 1 0 0 0 0 5 27 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 13 2 0 0 0 0 9 15 2 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 29 1 0 0 0 0 12 22 1 0 0 0 0 12 23 2 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 24 2 0 0 0 0 16 28 1 0 0 0 0 17 22 2 0 0 0 0 17 27 1 0 0 0 0 18 25 2 0 0 0 0 18 28 1 0 0 0 0 19 26 2 0 0 0 0 19 29 1 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 26 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC006038
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9908684
ChEBI
CAS Number

Drug Properties

Molecular Weight	395.19
ALogP	2.2725
MLogP	2.67
XLogP	5.158
HDA	7
HBD	0
Rotatable Bonds	11
TPSA	83.02
RO5 Violation	1