NPASS drugs

Drug Information

Drug ID:	NPD5971
Drug Name:
Molecular Formula:	C24H29N7
Canonical SMILES:	CCCCc1nc(nn1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)CCCC
Standard InCHI:	InChI=1S/C24H29N7/c1-3-5-11-22-25-23(12-6-4-2)31(28-22)17-18-13-15-19(16-14-18)20-9-7-8-10-21(20)24-26-29-30-27-24/h7-10,13-16H,3-6,11-12,17H2,1-2H3,(H,26,27,29,30)
Standard InCHIKey:	LRZYXWIVLLNUPK-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5971

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	829
0.1-0.2	7313
0.2-0.3	14509
0.3-0.4	5275
0.4-0.5	2290
0.5-0.6	639
0.6-0.7	35
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	0.6948	NPC52764
Remote Similarity	0.6854	NPC317054
Remote Similarity	0.6491	NPC114209
Remote Similarity	0.6416	NPC53947
Remote Similarity	0.6337	NPC288838
Remote Similarity	0.6279	NPC204141
Remote Similarity	0.6263	NPC469308
Remote Similarity	0.6222	NPC470203
Remote Similarity	0.6216	NPC471579
Remote Similarity	0.6215	NPC476297
Remote Similarity	0.6215	NPC476219
Remote Similarity	0.6201	NPC300238
Remote Similarity	0.6167	NPC215584
Remote Similarity	0.6167	NPC44773
Remote Similarity	0.6167	NPC229173
Remote Similarity	0.6167	NPC470204
Remote Similarity	0.6145	NPC216643
Remote Similarity	0.6135	NPC75999
Remote Similarity	0.6111	NPC92796
Remote Similarity	0.6111	NPC135141
Remote Similarity	0.6102	NPC469975
Remote Similarity	0.6085	NPC16659
Remote Similarity	0.6082	NPC312092
Remote Similarity	0.6059	NPC125746
Remote Similarity	0.6057	NPC143872
Remote Similarity	0.6048	NPC475450
Remote Similarity	0.6048	NPC101165
Remote Similarity	0.6045	NPC33421
Remote Similarity	0.6038	NPC143603
Remote Similarity	0.6038	NPC91958
Remote Similarity	0.6032	NPC265710
Remote Similarity	0.6022	NPC474880
Remote Similarity	0.6022	NPC221786
Remote Similarity	0.6022	NPC475990
Remote Similarity	0.6013	NPC476566
Remote Similarity	0.5988	NPC22079
Remote Similarity	0.5988	NPC104483
Remote Similarity	0.5968	NPC474897
Remote Similarity	0.5967	NPC316910
Remote Similarity	0.5967	NPC286427
Remote Similarity	0.5965	NPC150259
Remote Similarity	0.5965	NPC314102
Remote Similarity	0.5965	NPC251722
Remote Similarity	0.5954	NPC469783
Remote Similarity	0.5954	NPC469779
Remote Similarity	0.5954	NPC469768
Remote Similarity	0.5954	NPC469780
Remote Similarity	0.5954	NPC2949
Remote Similarity	0.5954	NPC469767
Remote Similarity	0.5954	NPC469761
Remote Similarity	0.5954	NPC469784
Remote Similarity	0.5954	NPC59084
Remote Similarity	0.5946	NPC49217
Remote Similarity	0.5941	NPC198988
Remote Similarity	0.5939	NPC250361
Remote Similarity	0.5934	NPC318065
Remote Similarity	0.5934	NPC41257
Remote Similarity	0.5934	NPC56765
Remote Similarity	0.5934	NPC206819
Remote Similarity	0.5928	NPC473587
Remote Similarity	0.5926	NPC280852
Remote Similarity	0.5924	NPC317105
Remote Similarity	0.5924	NPC267811
Remote Similarity	0.5922	NPC470233
Remote Similarity	0.592	NPC469766
Remote Similarity	0.592	NPC473868
Remote Similarity	0.592	NPC63157
Remote Similarity	0.5917	NPC473930
Remote Similarity	0.5912	NPC51054
Remote Similarity	0.5907	NPC130570
Remote Similarity	0.5906	NPC325252
Remote Similarity	0.5906	NPC216159
Remote Similarity	0.5904	NPC477611
Remote Similarity	0.5902	NPC122141
Remote Similarity	0.5896	NPC73767
Remote Similarity	0.5895	NPC240088
Remote Similarity	0.5895	NPC473380
Remote Similarity	0.5893	NPC282398
Remote Similarity	0.5893	NPC475428
Remote Similarity	0.5892	NPC2165
Remote Similarity	0.5892	NPC195507
Remote Similarity	0.5889	NPC325903
Remote Similarity	0.5886	NPC20144
Remote Similarity	0.5886	NPC317031
Remote Similarity	0.5872	NPC84911
Remote Similarity	0.587	NPC225018
Remote Similarity	0.5868	NPC473762
Remote Similarity	0.5866	NPC40070
Remote Similarity	0.5862	NPC115611
Remote Similarity	0.5858	NPC471322
Remote Similarity	0.5858	NPC179365
Remote Similarity	0.5856	NPC120070
Remote Similarity	0.5845	NPC116555
Remote Similarity	0.5843	NPC477134
Remote Similarity	0.5843	NPC201380
Remote Similarity	0.5843	NPC470111
Remote Similarity	0.5843	NPC179787
Remote Similarity	0.5838	NPC90723
Remote Similarity	0.5838	NPC247987
Remote Similarity	0.5828	NPC265605
Remote Similarity	0.5828	NPC182570
Remote Similarity	0.5828	NPC48564
Remote Similarity	0.5819	NPC86288
Remote Similarity	0.5818	NPC476322
Remote Similarity	0.5814	NPC261195
Remote Similarity	0.5814	NPC218268
Remote Similarity	0.5814	NPC29886
Remote Similarity	0.5814	NPC96102
Remote Similarity	0.5812	NPC59269
Remote Similarity	0.581	NPC471603
Remote Similarity	0.581	NPC321911
Remote Similarity	0.5805	NPC88097
Remote Similarity	0.5805	NPC110126
Remote Similarity	0.5803	NPC307191
Remote Similarity	0.5802	NPC62995
Remote Similarity	0.5799	NPC69914
Remote Similarity	0.5799	NPC315822
Remote Similarity	0.5793	NPC329825
Remote Similarity	0.5787	NPC63545
Remote Similarity	0.578	NPC105127
Remote Similarity	0.5776	NPC240136
Remote Similarity	0.5776	NPC471402
Remote Similarity	0.5776	NPC297486
Remote Similarity	0.5776	NPC81561
Remote Similarity	0.5761	NPC6436
Remote Similarity	0.5758	NPC290094
Remote Similarity	0.5754	NPC469811
Remote Similarity	0.5754	NPC21605
Remote Similarity	0.5751	NPC314919
Remote Similarity	0.5747	NPC169433
Remote Similarity	0.5744	NPC108011
Remote Similarity	0.5742	NPC164802
Remote Similarity	0.5741	NPC54102
Remote Similarity	0.5741	NPC162689
Remote Similarity	0.574	NPC476131
Remote Similarity	0.5736	NPC254762
Remote Similarity	0.573	NPC314372
Remote Similarity	0.5723	NPC27740
Remote Similarity	0.5723	NPC122718
Remote Similarity	0.5714	NPC148140
Remote Similarity	0.5714	NPC200743
Remote Similarity	0.5706	NPC190296
Remote Similarity	0.5697	NPC41174
Remote Similarity	0.5691	NPC105818
Remote Similarity	0.5691	NPC24678
Remote Similarity	0.5687	NPC288232
Remote Similarity	0.5682	NPC279081
Remote Similarity	0.5682	NPC284635
Remote Similarity	0.568	NPC89490
Remote Similarity	0.5668	NPC472587
Remote Similarity	0.5655	NPC169625
Remote Similarity	0.5655	NPC202957
Remote Similarity	0.5655	NPC145754
Remote Similarity	0.5654	NPC208060
Remote Similarity	0.565	NPC476454
Remote Similarity	0.5647	NPC475090
Remote Similarity	0.5647	NPC475105
Remote Similarity	0.5647	NPC329896
Remote Similarity	0.5642	NPC470440
Remote Similarity	0.5641	NPC477891
Remote Similarity	0.5638	NPC280864
Remote Similarity	0.5638	NPC17751
Remote Similarity	0.5635	NPC37548
Remote Similarity	0.5635	NPC2272
Remote Similarity	0.5635	NPC99939
Remote Similarity	0.5635	NPC308931
Remote Similarity	0.5635	NPC187951
Remote Similarity	0.5635	NPC15102
Remote Similarity	0.5632	NPC194411
Remote Similarity	0.5628	NPC469765
Remote Similarity	0.5628	NPC469786
Remote Similarity	0.5628	NPC138842
Remote Similarity	0.5628	NPC25008
Remote Similarity	0.5628	NPC232798
Remote Similarity	0.5628	NPC73952
Remote Similarity	0.5628	NPC469763
Remote Similarity	0.5628	NPC259644
Remote Similarity	0.5628	NPC469760
Remote Similarity	0.5625	NPC316811
Remote Similarity	0.5625	NPC315348
Remote Similarity	0.5625	NPC32002
Remote Similarity	0.5622	NPC314058
Remote Similarity	0.5622	NPC316018
Remote Similarity	0.5622	NPC236711
Remote Similarity	0.5622	NPC316359
Remote Similarity	0.5622	NPC315617
Remote Similarity	0.5619	NPC71238
Remote Similarity	0.5612	NPC471609
Remote Similarity	0.5602	NPC476688
Remote Similarity	0.5602	NPC105758
Remote Similarity	0.5602	NPC476686
Remote Similarity	0.56	NPC231536

Drug Structure

NPD5971 OpenBabel08211708292D 32 35 0 0 0 0 0 0 0 0999 V2000 2.6020 1.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4187 -6.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1898 0.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1619 -6.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7831 -0.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9539 -5.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 -1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 -0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 -2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3708 -1.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 -4.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -3.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1494 -2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5827 -3.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 -3.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1494 -3.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5827 -2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4487 -1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4487 -0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9641 -2.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7950 -3.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5827 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 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 -0.6691 -0.7431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9860 -2.3419 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 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8814 -3.3364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0933 1.7796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 20 2 0 0 0 0 10 21 2 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 15 1 0 0 0 0 13 18 2 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 31 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 22 28 2 0 0 0 0 23 25 2 0 0 0 0 23 31 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 26 29 1 0 0 0 0 27 30 2 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 29 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC012378
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9931685
ChEBI
CAS Number

Drug Properties

Molecular Weight	415.25
ALogP	-2.021
MLogP	3.33
XLogP	9.034
HDA	7
HBD	1
Rotatable Bonds	12
TPSA	85.17
RO5 Violation	1