NPASS drugs

Drug Information

Drug ID:	NPD6074
Drug Name:
Molecular Formula:	C24H34N4
Canonical SMILES:	CCCCN(c1nc(C)nc2c1c(C)c(n2c1c(C)cc(cc1C)C)C)CC
Standard InCHI:	InChI=1S/C24H34N4/c1-9-11-12-27(10-2)23-21-18(6)19(7)28(24(21)26-20(8)25-23)22-16(4)13-15(3)14-17(22)5/h13-14H,9-12H2,1-8H3
Standard InCHIKey:	IXPROWGEHNVJOY-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6074

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	866
0.1-0.2	9580
0.2-0.3	14108
0.3-0.4	3084
0.4-0.5	1696
0.5-0.6	1169
0.6-0.7	356
0.7-0.8	31
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	0.7929	NPC317054
Intermediate Similarity	0.7576	NPC476297
Intermediate Similarity	0.7576	NPC476219
Intermediate Similarity	0.7362	NPC204141
Intermediate Similarity	0.7267	NPC104483
Intermediate Similarity	0.7255	NPC122718
Intermediate Similarity	0.725	NPC314102
Intermediate Similarity	0.725	NPC251722
Intermediate Similarity	0.7222	NPC59084
Intermediate Similarity	0.7219	NPC215519
Intermediate Similarity	0.7186	NPC40070
Intermediate Similarity	0.7178	NPC63157
Intermediate Similarity	0.7178	NPC473868
Intermediate Similarity	0.7169	NPC21605
Intermediate Similarity	0.7168	NPC195507
Intermediate Similarity	0.7168	NPC2165
Intermediate Similarity	0.7151	NPC470203
Intermediate Similarity	0.7134	NPC20144
Intermediate Similarity	0.7125	NPC198988
Intermediate Similarity	0.7117	NPC2949
Intermediate Similarity	0.7093	NPC470204
Intermediate Similarity	0.7067	NPC476566
Intermediate Similarity	0.7066	NPC114209
Intermediate Similarity	0.7044	NPC475450
Intermediate Similarity	0.7044	NPC179365
Intermediate Similarity	0.7037	NPC150259
Intermediate Similarity	0.702	NPC81561
Intermediate Similarity	0.7012	NPC115611
Intermediate Similarity	0.7006	NPC476688
Intermediate Similarity	0.7006	NPC105758
Intermediate Similarity	0.7006	NPC476686
Remote Similarity	0.6989	NPC278874
Remote Similarity	0.6982	NPC33421
Remote Similarity	0.6975	NPC325252
Remote Similarity	0.6954	NPC148140
Remote Similarity	0.6951	NPC88097
Remote Similarity	0.6933	NPC125746
Remote Similarity	0.6918	NPC473587
Remote Similarity	0.6897	NPC229173
Remote Similarity	0.6897	NPC215584
Remote Similarity	0.6897	NPC44773
Remote Similarity	0.689	NPC169433
Remote Similarity	0.6875	NPC22079
Remote Similarity	0.6875	NPC475428
Remote Similarity	0.6872	NPC208060
Remote Similarity	0.6864	NPC470111
Remote Similarity	0.6863	NPC162689
Remote Similarity	0.6863	NPC54102
Remote Similarity	0.6855	NPC473762
Remote Similarity	0.6839	NPC474880
Remote Similarity	0.6839	NPC469308
Remote Similarity	0.6839	NPC300238
Remote Similarity	0.6839	NPC475990
Remote Similarity	0.6839	NPC221786
Remote Similarity	0.6831	NPC477891
Remote Similarity	0.6818	NPC247987
Remote Similarity	0.6818	NPC90723
Remote Similarity	0.681	NPC296437
Remote Similarity	0.6807	NPC469779
Remote Similarity	0.6807	NPC469780
Remote Similarity	0.6807	NPC469784
Remote Similarity	0.6807	NPC469767
Remote Similarity	0.6807	NPC284635
Remote Similarity	0.6807	NPC469783
Remote Similarity	0.6807	NPC469768
Remote Similarity	0.6807	NPC469761
Remote Similarity	0.6805	NPC143872
Remote Similarity	0.68	NPC122141
Remote Similarity	0.6793	NPC471609
Remote Similarity	0.6791	NPC472289
Remote Similarity	0.679	NPC473930
Remote Similarity	0.6788	NPC476528
Remote Similarity	0.6788	NPC476433
Remote Similarity	0.6768	NPC470266
Remote Similarity	0.6766	NPC469766
Remote Similarity	0.6765	NPC201380
Remote Similarity	0.6765	NPC179787
Remote Similarity	0.6761	NPC225018
Remote Similarity	0.6747	NPC73767
Remote Similarity	0.6747	NPC476522
Remote Similarity	0.6747	NPC110126
Remote Similarity	0.6747	NPC476013
Remote Similarity	0.6747	NPC474986
Remote Similarity	0.6746	NPC470440
Remote Similarity	0.6744	NPC470233
Remote Similarity	0.6743	NPC6436
Remote Similarity	0.6743	NPC56765
Remote Similarity	0.673	NPC250361
Remote Similarity	0.6725	NPC321911
Remote Similarity	0.6723	NPC478182
Remote Similarity	0.6707	NPC476521
Remote Similarity	0.6706	NPC63545
Remote Similarity	0.6706	NPC129042
Remote Similarity	0.6706	NPC478186
Remote Similarity	0.6686	NPC53947
Remote Similarity	0.6667	NPC218268
Remote Similarity	0.6667	NPC469811
Remote Similarity	0.6667	NPC164664
Remote Similarity	0.6667	NPC224632
Remote Similarity	0.6667	NPC38736
Remote Similarity	0.6667	NPC474897
Remote Similarity	0.6667	NPC216159
Remote Similarity	0.6649	NPC144114
Remote Similarity	0.6649	NPC254762
Remote Similarity	0.6649	NPC307191
Remote Similarity	0.6648	NPC49217
Remote Similarity	0.6648	NPC67056
Remote Similarity	0.6648	NPC477591
Remote Similarity	0.6647	NPC86288
Remote Similarity	0.6647	NPC476520
Remote Similarity	0.6646	NPC46358
Remote Similarity	0.6629	NPC317105
Remote Similarity	0.6629	NPC51054
Remote Similarity	0.6628	NPC124005
Remote Similarity	0.6628	NPC187951
Remote Similarity	0.6627	NPC476408
Remote Similarity	0.6627	NPC84911
Remote Similarity	0.6627	NPC105127
Remote Similarity	0.661	NPC81229
Remote Similarity	0.661	NPC255229
Remote Similarity	0.6609	NPC325903
Remote Similarity	0.6608	NPC288838
Remote Similarity	0.6603	NPC2497
Remote Similarity	0.6595	NPC16659
Remote Similarity	0.6591	NPC129721
Remote Similarity	0.6587	NPC130570
Remote Similarity	0.6582	NPC41174
Remote Similarity	0.6578	NPC108011
Remote Similarity	0.6573	NPC194881
Remote Similarity	0.6571	NPC120070
Remote Similarity	0.6566	NPC29886
Remote Similarity	0.6566	NPC261195
Remote Similarity	0.6566	NPC96102
Remote Similarity	0.6554	NPC293487
Remote Similarity	0.6554	NPC318065
Remote Similarity	0.6554	NPC206819
Remote Similarity	0.6548	NPC312092
Remote Similarity	0.6543	NPC476341
Remote Similarity	0.6541	NPC265710
Remote Similarity	0.6538	NPC201634
Remote Similarity	0.6536	NPC478184
Remote Similarity	0.6536	NPC472587
Remote Similarity	0.6534	NPC184476
Remote Similarity	0.6524	NPC132631
Remote Similarity	0.6524	NPC103687
Remote Similarity	0.6509	NPC238499
Remote Similarity	0.6508	NPC135601
Remote Similarity	0.6508	NPC17273
Remote Similarity	0.6508	NPC141612
Remote Similarity	0.65	NPC470508
Remote Similarity	0.6497	NPC236711
Remote Similarity	0.6494	NPC105818
Remote Similarity	0.6494	NPC24678
Remote Similarity	0.6489	NPC21429
Remote Similarity	0.648	NPC16667
Remote Similarity	0.6477	NPC207726
Remote Similarity	0.6474	NPC477134
Remote Similarity	0.6468	NPC116555
Remote Similarity	0.6467	NPC471579
Remote Similarity	0.6467	NPC189812
Remote Similarity	0.6467	NPC329688
Remote Similarity	0.6464	NPC478183
Remote Similarity	0.6457	NPC469975
Remote Similarity	0.6456	NPC267811
Remote Similarity	0.6453	NPC285731
Remote Similarity	0.6453	NPC314372
Remote Similarity	0.6453	NPC469525
Remote Similarity	0.6448	NPC82331
Remote Similarity	0.6444	NPC21174
Remote Similarity	0.6444	NPC271797
Remote Similarity	0.6441	NPC476464
Remote Similarity	0.644	NPC230805
Remote Similarity	0.6437	NPC2272
Remote Similarity	0.6437	NPC37548
Remote Similarity	0.6433	NPC190296
Remote Similarity	0.6432	NPC280852
Remote Similarity	0.642	NPC281094
Remote Similarity	0.642	NPC25008
Remote Similarity	0.642	NPC200743
Remote Similarity	0.642	NPC469786
Remote Similarity	0.642	NPC232798
Remote Similarity	0.642	NPC469763
Remote Similarity	0.642	NPC469765
Remote Similarity	0.642	NPC75999
Remote Similarity	0.642	NPC138842
Remote Similarity	0.642	NPC259644
Remote Similarity	0.642	NPC469760
Remote Similarity	0.642	NPC476140
Remote Similarity	0.642	NPC73952
Remote Similarity	0.6415	NPC182570
Remote Similarity	0.6415	NPC265605
Remote Similarity	0.6415	NPC48564
Remote Similarity	0.6412	NPC279081
Remote Similarity	0.6404	NPC286427
Remote Similarity	0.6404	NPC216643
Remote Similarity	0.6398	NPC476322
Remote Similarity	0.6398	NPC240088
Remote Similarity	0.6398	NPC473380
Remote Similarity	0.6395	NPC244700
Remote Similarity	0.6395	NPC242556

Drug Structure

NPD6074 OpenBabel08211708292D 28 30 0 0 0 0 0 0 0 0999 V2000 -6.5245 1.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5901 2.5658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4894 2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6386 1.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5097 -2.5168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8554 1.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9209 1.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8772 1.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2081 0.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2007 -1.5657 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 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5608 0.1285 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 -2.8698 -0.8226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2226 -1.3578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2300 0.8716 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 9 1 0 0 0 0 2 10 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 11 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 12 27 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 17 2 0 0 0 0 16 22 2 0 0 0 0 17 22 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 28 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 28 1 0 0 0 0 23 25 1 0 0 0 0 23 27 1 0 0 0 0 24 26 2 0 0 0 0 24 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000213
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	177990
ChEBI
CAS Number

Drug Properties

Molecular Weight	378.28
ALogP	2.9248
MLogP	3.66
XLogP	6.754
HDA	4
HBD	0
Rotatable Bonds	14
TPSA	33.43
RO5 Violation	1