NPASS drugs

Drug Information

Drug ID:	NPD5996
Drug Name:
Molecular Formula:	C24H30N4O2
Canonical SMILES:	CCN(CCn1c(CCc2ccccc2)nc2c1ccc(c2)/C=C/C(=NO)O)CC
Standard InCHI:	InChI=1S/C24H30N4O2/c1-3-27(4-2)16-17-28-22-13-10-20(12-15-24(29)26-30)18-21(22)25-23(28)14-11-19-8-6-5-7-9-19/h5-10,12-13,15,18,30H,3-4,11,14,16-17H2,1-2H3,(H,26,29)/b15-12+
Standard InCHIKey:	FFXUDLUXUIJFSS-NTCAYCPXSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5996

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	438
0.1-0.2	5308
0.2-0.3	13913
0.3-0.4	7100
0.4-0.5	2032
0.5-0.6	1626
0.6-0.7	458
0.7-0.8	14
0.8-0.85	1
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	0.8081	NPC317054
Intermediate Similarity	0.7975	NPC114209
Intermediate Similarity	0.7722	NPC476341
Intermediate Similarity	0.7706	NPC300238
Intermediate Similarity	0.7362	NPC216159
Intermediate Similarity	0.7322	NPC471609
Intermediate Similarity	0.7305	NPC42483
Intermediate Similarity	0.7225	NPC476297
Intermediate Similarity	0.7225	NPC476219
Intermediate Similarity	0.7209	NPC469975
Intermediate Similarity	0.7193	NPC282531
Intermediate Similarity	0.7081	NPC477891
Intermediate Similarity	0.7035	NPC470111
Intermediate Similarity	0.7033	NPC208060
Intermediate Similarity	0.7	NPC49217
Remote Similarity	0.698	NPC471603
Remote Similarity	0.6978	NPC476686
Remote Similarity	0.6978	NPC105758
Remote Similarity	0.6978	NPC476688
Remote Similarity	0.6961	NPC278874
Remote Similarity	0.6947	NPC472289
Remote Similarity	0.6931	NPC242923
Remote Similarity	0.6927	NPC225018
Remote Similarity	0.6927	NPC470203
Remote Similarity	0.6904	NPC469308
Remote Similarity	0.6898	NPC144114
Remote Similarity	0.6897	NPC288445
Remote Similarity	0.6872	NPC470204
Remote Similarity	0.6836	NPC38736
Remote Similarity	0.6836	NPC120070
Remote Similarity	0.6824	NPC104483
Remote Similarity	0.6821	NPC204141
Remote Similarity	0.68	NPC124005
Remote Similarity	0.68	NPC37548
Remote Similarity	0.6798	NPC184476
Remote Similarity	0.6798	NPC51054
Remote Similarity	0.6796	NPC478182
Remote Similarity	0.6792	NPC187145
Remote Similarity	0.6769	NPC280638
Remote Similarity	0.6763	NPC242556
Remote Similarity	0.6761	NPC105818
Remote Similarity	0.6761	NPC24678
Remote Similarity	0.6759	NPC158055
Remote Similarity	0.6758	NPC2165
Remote Similarity	0.6758	NPC195507
Remote Similarity	0.6744	NPC88121
Remote Similarity	0.674	NPC224632
Remote Similarity	0.6739	NPC164664
Remote Similarity	0.6737	NPC108011
Remote Similarity	0.6722	NPC92796
Remote Similarity	0.6722	NPC135141
Remote Similarity	0.672	NPC469938
Remote Similarity	0.6707	NPC476950
Remote Similarity	0.6706	NPC251722
Remote Similarity	0.6706	NPC314102
Remote Similarity	0.6705	NPC187951
Remote Similarity	0.6705	NPC20144
Remote Similarity	0.6703	NPC472587
Remote Similarity	0.67	NPC71238
Remote Similarity	0.6699	NPC282247
Remote Similarity	0.6686	NPC478186
Remote Similarity	0.6686	NPC129042
Remote Similarity	0.6667	NPC16659
Remote Similarity	0.6667	NPC24864
Remote Similarity	0.6649	NPC32534
Remote Similarity	0.6648	NPC470507
Remote Similarity	0.663	NPC6436
Remote Similarity	0.663	NPC293487
Remote Similarity	0.6629	NPC159856
Remote Similarity	0.6619	NPC308906
Remote Similarity	0.6614	NPC215795
Remote Similarity	0.6614	NPC265710
Remote Similarity	0.6614	NPC176199
Remote Similarity	0.6612	NPC476118
Remote Similarity	0.6612	NPC271734
Remote Similarity	0.6608	NPC150259
Remote Similarity	0.6608	NPC125746
Remote Similarity	0.6607	NPC256893
Remote Similarity	0.6602	NPC54981
Remote Similarity	0.6593	NPC122141
Remote Similarity	0.659	NPC238499
Remote Similarity	0.659	NPC115611
Remote Similarity	0.6589	NPC2497
Remote Similarity	0.6588	NPC198988
Remote Similarity	0.6575	NPC299594
Remote Similarity	0.6575	NPC236711
Remote Similarity	0.6573	NPC40070
Remote Similarity	0.6561	NPC326575
Remote Similarity	0.6559	NPC194411
Remote Similarity	0.6554	NPC179787
Remote Similarity	0.6554	NPC201380
Remote Similarity	0.6552	NPC277157
Remote Similarity	0.6546	NPC254762
Remote Similarity	0.6541	NPC478183
Remote Similarity	0.654	NPC250178
Remote Similarity	0.6534	NPC470440
Remote Similarity	0.6534	NPC314372
Remote Similarity	0.6524	NPC158129
Remote Similarity	0.6524	NPC267811
Remote Similarity	0.6522	NPC478184
Remote Similarity	0.6517	NPC321911
Remote Similarity	0.6515	NPC195314
Remote Similarity	0.6514	NPC190296
Remote Similarity	0.651	NPC243058
Remote Similarity	0.6503	NPC255229
Remote Similarity	0.6503	NPC81229
Remote Similarity	0.6503	NPC473320
Remote Similarity	0.65	NPC325903
Remote Similarity	0.65	NPC281094
Remote Similarity	0.6497	NPC63545
Remote Similarity	0.6489	NPC314557
Remote Similarity	0.6485	NPC122718
Remote Similarity	0.6484	NPC129721
Remote Similarity	0.6481	NPC107160
Remote Similarity	0.648	NPC33421
Remote Similarity	0.6478	NPC143156
Remote Similarity	0.6476	NPC62995
Remote Similarity	0.6474	NPC240088
Remote Similarity	0.6474	NPC68354
Remote Similarity	0.6474	NPC473380
Remote Similarity	0.6471	NPC91895
Remote Similarity	0.6467	NPC478185
Remote Similarity	0.6464	NPC471458
Remote Similarity	0.6461	NPC469811
Remote Similarity	0.6458	NPC307191
Remote Similarity	0.6456	NPC116555
Remote Similarity	0.6455	NPC275305
Remote Similarity	0.6455	NPC37423
Remote Similarity	0.6453	NPC325252
Remote Similarity	0.6452	NPC56233
Remote Similarity	0.6448	NPC477591
Remote Similarity	0.6441	NPC30540
Remote Similarity	0.6437	NPC88097
Remote Similarity	0.6436	NPC6982
Remote Similarity	0.6421	NPC472122
Remote Similarity	0.6421	NPC24594
Remote Similarity	0.6421	NPC315715
Remote Similarity	0.6419	NPC130570
Remote Similarity	0.6414	NPC304187
Remote Similarity	0.6414	NPC477166
Remote Similarity	0.6412	NPC179365
Remote Similarity	0.6412	NPC475450
Remote Similarity	0.641	NPC314573
Remote Similarity	0.641	NPC90415
Remote Similarity	0.6409	NPC25008
Remote Similarity	0.6409	NPC73952
Remote Similarity	0.6409	NPC469760
Remote Similarity	0.6409	NPC259644
Remote Similarity	0.6409	NPC469765
Remote Similarity	0.6409	NPC469786
Remote Similarity	0.6409	NPC469763
Remote Similarity	0.6407	NPC75999
Remote Similarity	0.6404	NPC143872
Remote Similarity	0.6402	NPC34508
Remote Similarity	0.64	NPC284635
Remote Similarity	0.64	NPC2949
Remote Similarity	0.64	NPC59084
Remote Similarity	0.6398	NPC476566
Remote Similarity	0.6392	NPC203635
Remote Similarity	0.6383	NPC280548
Remote Similarity	0.6379	NPC169433
Remote Similarity	0.6378	NPC194881
Remote Similarity	0.6378	NPC16667
Remote Similarity	0.6374	NPC80597
Remote Similarity	0.6374	NPC70922
Remote Similarity	0.6374	NPC212376
Remote Similarity	0.6374	NPC75540
Remote Similarity	0.6374	NPC211572
Remote Similarity	0.6364	NPC63157
Remote Similarity	0.6364	NPC473868
Remote Similarity	0.6359	NPC318065
Remote Similarity	0.6359	NPC221786
Remote Similarity	0.6359	NPC56765
Remote Similarity	0.6359	NPC474880
Remote Similarity	0.6359	NPC206819
Remote Similarity	0.6359	NPC475288
Remote Similarity	0.6359	NPC475990
Remote Similarity	0.6358	NPC218268
Remote Similarity	0.6358	NPC81561
Remote Similarity	0.6356	NPC39092
Remote Similarity	0.6354	NPC12649
Remote Similarity	0.6354	NPC133261
Remote Similarity	0.6353	NPC22079
Remote Similarity	0.6348	NPC469525
Remote Similarity	0.6348	NPC285731
Remote Similarity	0.6347	NPC69843
Remote Similarity	0.6345	NPC230805
Remote Similarity	0.6344	NPC247987
Remote Similarity	0.6343	NPC73767
Remote Similarity	0.6341	NPC215519
Remote Similarity	0.634	NPC48938
Remote Similarity	0.6339	NPC285469
Remote Similarity	0.6337	NPC474916
Remote Similarity	0.6337	NPC265576
Remote Similarity	0.6335	NPC134586
Remote Similarity	0.6335	NPC280852
Remote Similarity	0.6335	NPC121903
Remote Similarity	0.6335	NPC288785
Remote Similarity	0.6332	NPC472031
Remote Similarity	0.6332	NPC472066

Drug Structure

NPD5996 OpenBabel08211708292D 32 34 0 0 0 0 0 0 0 0999 V2000 1.2361 3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8833 3.2690 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 2.5743 2.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0878 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5878 -2.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 -2.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5491 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4152 -1.3090 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 0.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2812 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2812 -2.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5962 2.1100 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 -6.1472 -1.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1472 -3.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0132 -1.8090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0132 -2.8090 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 27 1 0 0 0 0 4 27 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 19 2 0 0 0 0 9 19 1 0 0 0 0 10 13 2 0 0 0 0 10 20 1 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 12 15 2 0 0 0 0 12 20 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 22 28 1 0 0 0 0 23 25 2 0 0 0 0 23 28 1 0 0 0 0 24 26 2 3 0 0 0 24 29 1 0 0 0 0 26 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DPR000152
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6918876
ChEBI
CAS Number

Drug Properties

Molecular Weight	406.24
ALogP	0.6926
MLogP	3.44
XLogP	7.082
HDA	4
HBD	2
Rotatable Bonds	14
TPSA	73.88
RO5 Violation	1