NPASS drugs

Drug Information

Drug ID:	NPD5047
Drug Name:
Molecular Formula:	C22H24N8OS
Canonical SMILES:	CCc1cnc(nc1)N1CCC(CC1)c1scc(n1)COc1ccc(cc1)n1cnnn1
Standard InCHI:	InChI=1S/C22H24N8OS/c1-2-16-11-23-22(24-12-16)29-9-7-17(8-10-29)21-26-18(14-32-21)13-31-20-5-3-19(4-6-20)30-15-25-27-28-30/h3-6,11-12,14-15,17H,2,7-10,13H2,1H3
Standard InCHIKey:	NFTMKHWBOINJGM-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5047

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	765
0.1-0.2	10580
0.2-0.3	4598
0.3-0.4	10874
0.4-0.5	2885
0.5-0.6	1080
0.6-0.7	106
0.7-0.8	2
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	0.712	NPC39092
Intermediate Similarity	0.709	NPC315822
Remote Similarity	0.687	NPC153467
Remote Similarity	0.684	NPC180504
Remote Similarity	0.6824	NPC316756
Remote Similarity	0.6705	NPC150447
Remote Similarity	0.6603	NPC56271
Remote Similarity	0.6602	NPC30540
Remote Similarity	0.6586	NPC130570
Remote Similarity	0.658	NPC134079
Remote Similarity	0.6561	NPC160666
Remote Similarity	0.6537	NPC472289
Remote Similarity	0.6512	NPC471614
Remote Similarity	0.6494	NPC74382
Remote Similarity	0.6494	NPC206251
Remote Similarity	0.6484	NPC24802
Remote Similarity	0.6482	NPC314954
Remote Similarity	0.6466	NPC224327
Remote Similarity	0.6458	NPC475774
Remote Similarity	0.6403	NPC132631
Remote Similarity	0.6403	NPC103687
Remote Similarity	0.6376	NPC222592
Remote Similarity	0.6376	NPC168486
Remote Similarity	0.6364	NPC118832
Remote Similarity	0.6364	NPC47059
Remote Similarity	0.6364	NPC329708
Remote Similarity	0.6364	NPC165349
Remote Similarity	0.6364	NPC264166
Remote Similarity	0.6364	NPC274291
Remote Similarity	0.636	NPC287437
Remote Similarity	0.6352	NPC476465
Remote Similarity	0.6345	NPC267928
Remote Similarity	0.6342	NPC101543
Remote Similarity	0.6342	NPC469554
Remote Similarity	0.6341	NPC242923
Remote Similarity	0.6312	NPC477805
Remote Similarity	0.6312	NPC477806
Remote Similarity	0.6312	NPC477795
Remote Similarity	0.6312	NPC477796
Remote Similarity	0.631	NPC41982
Remote Similarity	0.6288	NPC228206
Remote Similarity	0.6266	NPC19872
Remote Similarity	0.6255	NPC141053
Remote Similarity	0.623	NPC250178
Remote Similarity	0.622	NPC287208
Remote Similarity	0.6204	NPC323345
Remote Similarity	0.6204	NPC470164
Remote Similarity	0.6194	NPC472067
Remote Similarity	0.6194	NPC472066
Remote Similarity	0.6194	NPC472031
Remote Similarity	0.6167	NPC194967
Remote Similarity	0.6166	NPC308906
Remote Similarity	0.6163	NPC257511
Remote Similarity	0.6151	NPC84853
Remote Similarity	0.6145	NPC208284
Remote Similarity	0.6139	NPC115595
Remote Similarity	0.6137	NPC219963
Remote Similarity	0.6134	NPC92111
Remote Similarity	0.6132	NPC176538
Remote Similarity	0.6124	NPC107160
Remote Similarity	0.6122	NPC245816
Remote Similarity	0.6122	NPC476138
Remote Similarity	0.612	NPC471603
Remote Similarity	0.6119	NPC472068
Remote Similarity	0.6104	NPC290689
Remote Similarity	0.6104	NPC123976
Remote Similarity	0.6104	NPC167860
Remote Similarity	0.6098	NPC285558
Remote Similarity	0.6094	NPC249662
Remote Similarity	0.6092	NPC76748
Remote Similarity	0.6091	NPC187558
Remote Similarity	0.609	NPC171393
Remote Similarity	0.609	NPC295452
Remote Similarity	0.6089	NPC82548
Remote Similarity	0.6085	NPC284559
Remote Similarity	0.6073	NPC472111
Remote Similarity	0.6071	NPC50511
Remote Similarity	0.6071	NPC470549
Remote Similarity	0.607	NPC164664
Remote Similarity	0.607	NPC476518
Remote Similarity	0.6068	NPC161887
Remote Similarity	0.6068	NPC266551
Remote Similarity	0.6066	NPC121772
Remote Similarity	0.6066	NPC329793
Remote Similarity	0.6064	NPC469589
Remote Similarity	0.6059	NPC20249
Remote Similarity	0.6056	NPC26679
Remote Similarity	0.6056	NPC472098
Remote Similarity	0.6054	NPC21461
Remote Similarity	0.605	NPC296527
Remote Similarity	0.6047	NPC170114
Remote Similarity	0.6043	NPC14651
Remote Similarity	0.6043	NPC121658
Remote Similarity	0.6032	NPC476287
Remote Similarity	0.6031	NPC216612
Remote Similarity	0.6025	NPC476582
Remote Similarity	0.6025	NPC476578
Remote Similarity	0.6025	NPC471593
Remote Similarity	0.6025	NPC4071
Remote Similarity	0.6024	NPC304926
Remote Similarity	0.6024	NPC476041
Remote Similarity	0.6017	NPC111624
Remote Similarity	0.6017	NPC307963
Remote Similarity	0.6008	NPC470889
Remote Similarity	0.6	NPC235866
Remote Similarity	0.6	NPC314774
Remote Similarity	0.6	NPC187145
Remote Similarity	0.6	NPC315126
Remote Similarity	0.5992	NPC94157
Remote Similarity	0.5985	NPC472434
Remote Similarity	0.5984	NPC135549
Remote Similarity	0.5984	NPC313189
Remote Similarity	0.5983	NPC188104
Remote Similarity	0.5977	NPC213530
Remote Similarity	0.5977	NPC193267
Remote Similarity	0.5974	NPC476688
Remote Similarity	0.5974	NPC105758
Remote Similarity	0.5974	NPC476686
Remote Similarity	0.5968	NPC476581
Remote Similarity	0.5968	NPC16452
Remote Similarity	0.5968	NPC36229
Remote Similarity	0.5966	NPC315411
Remote Similarity	0.5956	NPC26543
Remote Similarity	0.595	NPC226202
Remote Similarity	0.5936	NPC185782
Remote Similarity	0.5936	NPC174672
Remote Similarity	0.5932	NPC144114
Remote Similarity	0.5932	NPC118776
Remote Similarity	0.5932	NPC477891
Remote Similarity	0.5929	NPC202768
Remote Similarity	0.5929	NPC96405
Remote Similarity	0.5929	NPC53069
Remote Similarity	0.5929	NPC171409
Remote Similarity	0.5929	NPC296482
Remote Similarity	0.5925	NPC315061
Remote Similarity	0.5922	NPC62995
Remote Similarity	0.5921	NPC74619
Remote Similarity	0.5921	NPC177404
Remote Similarity	0.5914	NPC140284
Remote Similarity	0.5914	NPC75609
Remote Similarity	0.5911	NPC232727
Remote Similarity	0.5911	NPC469308
Remote Similarity	0.5909	NPC195268
Remote Similarity	0.5909	NPC133140
Remote Similarity	0.5906	NPC471080
Remote Similarity	0.5906	NPC469592
Remote Similarity	0.5902	NPC295228
Remote Similarity	0.5902	NPC251090
Remote Similarity	0.5891	NPC132642
Remote Similarity	0.589	NPC164228
Remote Similarity	0.5887	NPC278874
Remote Similarity	0.5885	NPC198673
Remote Similarity	0.5882	NPC324815
Remote Similarity	0.588	NPC208060
Remote Similarity	0.5876	NPC197881
Remote Similarity	0.5876	NPC477633
Remote Similarity	0.5873	NPC174758
Remote Similarity	0.5872	NPC314056
Remote Similarity	0.587	NPC477019
Remote Similarity	0.587	NPC315957
Remote Similarity	0.5859	NPC26850
Remote Similarity	0.5859	NPC288349
Remote Similarity	0.5854	NPC168911
Remote Similarity	0.5851	NPC230805
Remote Similarity	0.585	NPC5145
Remote Similarity	0.5849	NPC102593
Remote Similarity	0.5849	NPC196718
Remote Similarity	0.5848	NPC53534
Remote Similarity	0.5847	NPC31930
Remote Similarity	0.584	NPC475070
Remote Similarity	0.5839	NPC478012
Remote Similarity	0.5839	NPC478011
Remote Similarity	0.5833	NPC477111
Remote Similarity	0.5826	NPC118511
Remote Similarity	0.5824	NPC471891
Remote Similarity	0.5821	NPC285343
Remote Similarity	0.582	NPC329541
Remote Similarity	0.5819	NPC314176
Remote Similarity	0.5817	NPC6215
Remote Similarity	0.5816	NPC284678
Remote Similarity	0.5815	NPC315257
Remote Similarity	0.5815	NPC81175
Remote Similarity	0.5814	NPC469594
Remote Similarity	0.5813	NPC472789
Remote Similarity	0.5811	NPC475253
Remote Similarity	0.581	NPC478013
Remote Similarity	0.5808	NPC17305
Remote Similarity	0.5808	NPC310118
Remote Similarity	0.5806	NPC472436
Remote Similarity	0.5806	NPC234197
Remote Similarity	0.5805	NPC161242
Remote Similarity	0.5804	NPC202605
Remote Similarity	0.5804	NPC112206
Remote Similarity	0.58	NPC75498
Remote Similarity	0.5798	NPC470799
Remote Similarity	0.5798	NPC8022
Remote Similarity	0.5796	NPC280638
Remote Similarity	0.5796	NPC26872
Remote Similarity	0.5792	NPC49051
Remote Similarity	0.5789	NPC239954

Drug Structure

NPD5047 OpenBabel08211706322D 32 36 0 0 0 0 0 0 0 0999 V2000 13.8902 1.9002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0242 2.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5823 0.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 -1.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5768 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3958 -1.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8280 0.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6941 -1.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6941 0.9002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5601 -0.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2921 2.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1582 0.9002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3848 -1.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8793 -2.3022 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 12.1582 1.9002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8280 -0.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3793 -1.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 -0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9836 -0.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9620 -1.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4261 0.9002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4261 1.9002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2921 0.4002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5827 -0.3364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0485 -0.6930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 0.6581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5601 0.4002 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 3.9781 -0.4181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8575 -2.0943 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 16 1 0 0 0 0 3 5 1 0 0 0 0 3 19 2 0 0 0 0 4 6 2 0 0 0 0 4 19 1 0 0 0 0 5 20 2 0 0 0 0 6 20 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 9 29 1 0 0 0 0 10 29 1 0 0 0 0 11 16 2 0 0 0 0 11 23 1 0 0 0 0 12 16 1 0 0 0 0 12 24 2 0 0 0 0 13 18 1 0 0 0 0 13 31 1 0 0 0 0 14 18 2 0 0 0 0 14 32 1 0 0 0 0 15 25 2 0 0 0 0 15 30 1 0 0 0 0 17 21 1 0 0 0 0 18 26 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 21 26 2 0 0 0 0 21 32 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 22 29 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 28 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002887
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	25025505
ChEBI
CAS Number

Drug Properties

Molecular Weight	448.18
ALogP	-0.0775
MLogP	2.78
XLogP	4.051
HDA	8
HBD	0
Rotatable Bonds	8
TPSA	122.46
RO5 Violation	0