NPASS drugs

Drug Information

Drug ID:	NPD3829
Drug Name:
Molecular Formula:	C20H19FN4S
Canonical SMILES:	CN1CC[N+](=C2[NH+]c3ccc(cc3Nc3c2c2ccccc2s3)F)CC1
Standard InCHI:	InChI=1S/C20H19FN4S/c1-24-8-10-25(11-9-24)19-18-14-4-2-3-5-17(14)26-20(18)23-16-12-13(21)6-7-15(16)22-19/h2-7,12H,8-11H2,1H3,(H,22,23)/p+2
Standard InCHIKey:	UBUKKSRDDSRYPB-UHFFFAOYSA-P
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3829

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	772
0.1-0.2	8946
0.2-0.3	14232
0.3-0.4	3774
0.4-0.5	2405
0.5-0.6	703
0.6-0.7	58
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	0.677	NPC473417
Remote Similarity	0.6686	NPC321617
Remote Similarity	0.6591	NPC476297
Remote Similarity	0.6534	NPC161108
Remote Similarity	0.6516	NPC288232
Remote Similarity	0.6515	NPC469308
Remote Similarity	0.6491	NPC63157
Remote Similarity	0.6491	NPC473868
Remote Similarity	0.6404	NPC476219
Remote Similarity	0.64	NPC21605
Remote Similarity	0.6379	NPC204141
Remote Similarity	0.6375	NPC475915
Remote Similarity	0.6358	NPC320863
Remote Similarity	0.6341	NPC147810
Remote Similarity	0.6331	NPC198988
Remote Similarity	0.6328	NPC148592
Remote Similarity	0.6316	NPC173344
Remote Similarity	0.6292	NPC470233
Remote Similarity	0.6286	NPC149014
Remote Similarity	0.6279	NPC88097
Remote Similarity	0.6275	NPC302790
Remote Similarity	0.6263	NPC164228
Remote Similarity	0.6243	NPC59084
Remote Similarity	0.6243	NPC115611
Remote Similarity	0.623	NPC470203
Remote Similarity	0.6226	NPC192209
Remote Similarity	0.6226	NPC77022
Remote Similarity	0.6209	NPC475990
Remote Similarity	0.6209	NPC474880
Remote Similarity	0.6209	NPC221786
Remote Similarity	0.62	NPC291610
Remote Similarity	0.6199	NPC325252
Remote Similarity	0.6197	NPC216221
Remote Similarity	0.6175	NPC229173
Remote Similarity	0.6175	NPC470204
Remote Similarity	0.6149	NPC2949
Remote Similarity	0.6125	NPC313449
Remote Similarity	0.612	NPC474791
Remote Similarity	0.6118	NPC328877
Remote Similarity	0.6087	NPC122141
Remote Similarity	0.6087	NPC66699
Remote Similarity	0.6084	NPC252794
Remote Similarity	0.6077	NPC325903
Remote Similarity	0.6076	NPC187036
Remote Similarity	0.6076	NPC296163
Remote Similarity	0.6066	NPC469897
Remote Similarity	0.6065	NPC164802
Remote Similarity	0.6062	NPC313673
Remote Similarity	0.6057	NPC284635
Remote Similarity	0.6056	NPC33421
Remote Similarity	0.6056	NPC40070
Remote Similarity	0.6039	NPC175916
Remote Similarity	0.6034	NPC179787
Remote Similarity	0.6034	NPC201380
Remote Similarity	0.6011	NPC470440
Remote Similarity	0.6	NPC124636
Remote Similarity	0.6	NPC321911
Remote Similarity	0.6	NPC21429
Remote Similarity	0.5989	NPC20144
Remote Similarity	0.5988	NPC264580
Remote Similarity	0.5979	NPC474897
Remote Similarity	0.5978	NPC63545
Remote Similarity	0.5977	NPC314102
Remote Similarity	0.5977	NPC251722
Remote Similarity	0.5976	NPC9856
Remote Similarity	0.5972	NPC193370
Remote Similarity	0.5969	NPC317054
Remote Similarity	0.5968	NPC225018
Remote Similarity	0.5965	NPC101165
Remote Similarity	0.5965	NPC475450
Remote Similarity	0.5952	NPC145754
Remote Similarity	0.5952	NPC476950
Remote Similarity	0.5944	NPC114209
Remote Similarity	0.5944	NPC469811
Remote Similarity	0.5938	NPC280852
Remote Similarity	0.5936	NPC247987
Remote Similarity	0.5936	NPC317105
Remote Similarity	0.5932	NPC88121
Remote Similarity	0.592	NPC218268
Remote Similarity	0.5917	NPC328590
Remote Similarity	0.5906	NPC53044
Remote Similarity	0.5906	NPC22079
Remote Similarity	0.5897	NPC79618
Remote Similarity	0.5897	NPC434
Remote Similarity	0.5895	NPC91895
Remote Similarity	0.5886	NPC125746
Remote Similarity	0.5885	NPC189812
Remote Similarity	0.5885	NPC329688
Remote Similarity	0.5875	NPC314141
Remote Similarity	0.586	NPC56765
Remote Similarity	0.5858	NPC250361
Remote Similarity	0.5856	NPC109787
Remote Similarity	0.5851	NPC271797
Remote Similarity	0.5851	NPC21174
Remote Similarity	0.5848	NPC473587
Remote Similarity	0.5847	NPC470823
Remote Similarity	0.5838	NPC473930
Remote Similarity	0.582	NPC2165
Remote Similarity	0.582	NPC195507
Remote Similarity	0.5819	NPC73767
Remote Similarity	0.5819	NPC110126
Remote Similarity	0.5819	NPC104483
Remote Similarity	0.5816	NPC307191
Remote Similarity	0.5815	NPC200214
Remote Similarity	0.5814	NPC475428
Remote Similarity	0.5806	NPC236711
Remote Similarity	0.5801	NPC143872
Remote Similarity	0.5792	NPC53947
Remote Similarity	0.5792	NPC206592
Remote Similarity	0.5789	NPC473762
Remote Similarity	0.5787	NPC469783
Remote Similarity	0.5787	NPC469767
Remote Similarity	0.5787	NPC469761
Remote Similarity	0.5787	NPC469784
Remote Similarity	0.5787	NPC469768
Remote Similarity	0.5787	NPC469780
Remote Similarity	0.5787	NPC469779
Remote Similarity	0.5781	NPC82331
Remote Similarity	0.578	NPC179365
Remote Similarity	0.5769	NPC470111
Remote Similarity	0.5765	NPC476140
Remote Similarity	0.5765	NPC469949
Remote Similarity	0.5761	NPC216713
Remote Similarity	0.5758	NPC54102
Remote Similarity	0.5758	NPC162689
Remote Similarity	0.5758	NPC108011
Remote Similarity	0.5754	NPC469766
Remote Similarity	0.5745	NPC215584
Remote Similarity	0.5745	NPC44773
Remote Similarity	0.5742	NPC474430
Remote Similarity	0.574	NPC122718
Remote Similarity	0.573	NPC2823
Remote Similarity	0.5723	NPC282398
Remote Similarity	0.5722	NPC316910
Remote Similarity	0.5714	NPC300299
Remote Similarity	0.5714	NPC288838
Remote Similarity	0.5706	NPC105127
Remote Similarity	0.5706	NPC84911
Remote Similarity	0.5706	NPC273714
Remote Similarity	0.57	NPC141612
Remote Similarity	0.57	NPC135601
Remote Similarity	0.57	NPC17273
Remote Similarity	0.5697	NPC81561
Remote Similarity	0.5693	NPC231536
Remote Similarity	0.5692	NPC474958
Remote Similarity	0.5691	NPC318065
Remote Similarity	0.5691	NPC206819
Remote Similarity	0.569	NPC471322
Remote Similarity	0.5685	NPC16659
Remote Similarity	0.5684	NPC478182
Remote Similarity	0.5684	NPC478184
Remote Similarity	0.5684	NPC476118
Remote Similarity	0.5683	NPC471957
Remote Similarity	0.5678	NPC472294
Remote Similarity	0.5677	NPC317430
Remote Similarity	0.5673	NPC478079
Remote Similarity	0.567	NPC161861
Remote Similarity	0.567	NPC472123
Remote Similarity	0.5663	NPC248454
Remote Similarity	0.5659	NPC469735
Remote Similarity	0.565	NPC133003
Remote Similarity	0.565	NPC29886
Remote Similarity	0.565	NPC261195
Remote Similarity	0.565	NPC96102
Remote Similarity	0.5647	NPC27740
Remote Similarity	0.5645	NPC295021
Remote Similarity	0.5642	NPC312092
Remote Similarity	0.5638	NPC216643
Remote Similarity	0.5638	NPC286427
Remote Similarity	0.5636	NPC476566
Remote Similarity	0.5636	NPC148140
Remote Similarity	0.5635	NPC265710
Remote Similarity	0.5632	NPC478185
Remote Similarity	0.5628	NPC469740
Remote Similarity	0.5628	NPC478186
Remote Similarity	0.5625	NPC49217
Remote Similarity	0.5621	NPC41174
Remote Similarity	0.5618	NPC150259
Remote Similarity	0.5614	NPC245244
Remote Similarity	0.5614	NPC146373
Remote Similarity	0.5614	NPC166424
Remote Similarity	0.5613	NPC471191
Remote Similarity	0.5608	NPC41257
Remote Similarity	0.5606	NPC88110
Remote Similarity	0.5605	NPC469974
Remote Similarity	0.5602	NPC90723

Drug Structure

NPD3829 OpenBabel08211704332D 28 32 0 0 0 0 0 0 0 0999 V2000 -1.7712 -5.6203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4063 -1.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5848 -0.7831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4649 -2.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8220 -0.1365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2116 -2.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3456 -2.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5130 -3.9076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -4.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8895 -3.1258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4646 -4.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3456 -0.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2116 -1.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7020 -1.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4796 -2.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4796 -1.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8806 -0.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2889 -1.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7228 -2.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7228 -0.6911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0776 -0.5920 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6977 -2.7155 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.6977 -0.4685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1477 -4.8385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0993 -3.2748 0.0000 N 0 3 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 1.9202 -3.6904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9202 0.5064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 14 2 0 0 0 0 5 17 2 0 0 0 0 6 7 2 0 0 0 0 6 13 1 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 25 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 21 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 22 1 0 0 0 0 19 25 2 0 0 0 0 20 23 1 0 0 0 0 20 26 1 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 M CHG 2 22 1 25 1 M END $$$$

External Identifiers

TTD	DCL001041
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	56603726
ChEBI
CAS Number

Drug Properties

Molecular Weight	368.15
ALogP	-1.692
MLogP	3
XLogP	3.477
HDA	2
HBD	2
Rotatable Bonds	2
TPSA	63.13
RO5 Violation	0