NPASS drugs

Drug Information

Drug ID:	NPD7112
Drug Name:	KC-11404
Molecular Formula:	C28H38N4O
Canonical SMILES:	CCCCC1CCc2c3n1c(C)c(c3cc(c2)O)CCN1CCN(CC1)c1nccc(c1)C
Standard InCHI:	InChI=1S/C28H38N4O/c1-4-5-6-23-8-7-22-18-24(33)19-26-25(21(3)32(23)28(22)26)10-12-30-13-15-31(16-14-30)27-17-20(2)9-11-29-27/h9,11,17-19,23,33H,4-8,10,12-16H2,1-3H3
Standard InCHIKey:	GLTHSRFPHHLMIW-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7112

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	543
0.1-0.2	3319
0.2-0.3	9339
0.3-0.4	11076
0.4-0.5	3496
0.5-0.6	1855
0.6-0.7	1067
0.7-0.8	186
0.8-0.85	6
0.85-0.9	3
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
High Similarity	0.8531	NPC103687
High Similarity	0.8531	NPC132631
High Similarity	0.8531	NPC2497
Intermediate Similarity	0.8325	NPC476041
Intermediate Similarity	0.8325	NPC304926
Intermediate Similarity	0.8235	NPC475070
Intermediate Similarity	0.8178	NPC130570
Intermediate Similarity	0.8049	NPC211813
Intermediate Similarity	0.8039	NPC249040
Intermediate Similarity	0.7956	NPC39092
Intermediate Similarity	0.7905	NPC476116
Intermediate Similarity	0.79	NPC472289
Intermediate Similarity	0.79	NPC6215
Intermediate Similarity	0.7889	NPC171171
Intermediate Similarity	0.7847	NPC476121
Intermediate Similarity	0.7847	NPC476124
Intermediate Similarity	0.7797	NPC295452
Intermediate Similarity	0.7797	NPC171393
Intermediate Similarity	0.7793	NPC471603
Intermediate Similarity	0.7789	NPC204717
Intermediate Similarity	0.7783	NPC99666
Intermediate Similarity	0.7783	NPC5145
Intermediate Similarity	0.7773	NPC214980
Intermediate Similarity	0.7762	NPC472111
Intermediate Similarity	0.775	NPC314002
Intermediate Similarity	0.7739	NPC220765
Intermediate Similarity	0.7733	NPC295228
Intermediate Similarity	0.7714	NPC274291
Intermediate Similarity	0.7714	NPC264166
Intermediate Similarity	0.7714	NPC47059
Intermediate Similarity	0.7714	NPC118832
Intermediate Similarity	0.7714	NPC329708
Intermediate Similarity	0.7714	NPC165349
Intermediate Similarity	0.7689	NPC477111
Intermediate Similarity	0.7678	NPC475841
Intermediate Similarity	0.7678	NPC474145
Intermediate Similarity	0.7659	NPC329541
Intermediate Similarity	0.7644	NPC476167
Intermediate Similarity	0.7634	NPC476451
Intermediate Similarity	0.7632	NPC477861
Intermediate Similarity	0.7623	NPC253580
Intermediate Similarity	0.7596	NPC192315
Intermediate Similarity	0.7594	NPC477113
Intermediate Similarity	0.7588	NPC41679
Intermediate Similarity	0.7583	NPC200836
Intermediate Similarity	0.7583	NPC53144
Intermediate Similarity	0.7578	NPC470126
Intermediate Similarity	0.7576	NPC203754
Intermediate Similarity	0.7576	NPC150048
Intermediate Similarity	0.7557	NPC162748
Intermediate Similarity	0.7548	NPC77555
Intermediate Similarity	0.7538	NPC184964
Intermediate Similarity	0.7524	NPC176538
Intermediate Similarity	0.7524	NPC324149
Intermediate Similarity	0.7523	NPC183407
Intermediate Similarity	0.7523	NPC82548
Intermediate Similarity	0.7522	NPC81175
Intermediate Similarity	0.75	NPC242209
Intermediate Similarity	0.7477	NPC280272
Intermediate Similarity	0.7477	NPC53344
Intermediate Similarity	0.7443	NPC477110
Intermediate Similarity	0.7424	NPC477549
Intermediate Similarity	0.7421	NPC213530
Intermediate Similarity	0.7421	NPC193267
Intermediate Similarity	0.7419	NPC208284
Intermediate Similarity	0.7413	NPC88363
Intermediate Similarity	0.7398	NPC471178
Intermediate Similarity	0.7385	NPC59779
Intermediate Similarity	0.7385	NPC124542
Intermediate Similarity	0.7385	NPC471177
Intermediate Similarity	0.7381	NPC156704
Intermediate Similarity	0.7378	NPC60006
Intermediate Similarity	0.7373	NPC85273
Intermediate Similarity	0.7371	NPC470678
Intermediate Similarity	0.7361	NPC476465
Intermediate Similarity	0.7352	NPC477610
Intermediate Similarity	0.7343	NPC469497
Intermediate Similarity	0.7343	NPC106833
Intermediate Similarity	0.7339	NPC473312
Intermediate Similarity	0.7336	NPC475774
Intermediate Similarity	0.733	NPC469727
Intermediate Similarity	0.733	NPC46580
Intermediate Similarity	0.7327	NPC469589
Intermediate Similarity	0.7321	NPC307963
Intermediate Similarity	0.7308	NPC92111
Intermediate Similarity	0.7306	NPC112206
Intermediate Similarity	0.7306	NPC202605
Intermediate Similarity	0.7295	NPC128751
Intermediate Similarity	0.7295	NPC32771
Intermediate Similarity	0.7295	NPC246700
Intermediate Similarity	0.7286	NPC314940
Intermediate Similarity	0.7286	NPC473764
Intermediate Similarity	0.7277	NPC329793
Intermediate Similarity	0.7277	NPC473317
Intermediate Similarity	0.7277	NPC326575
Intermediate Similarity	0.7277	NPC315491
Intermediate Similarity	0.7277	NPC45459
Intermediate Similarity	0.726	NPC76748
Intermediate Similarity	0.7259	NPC97367
Intermediate Similarity	0.7257	NPC245348
Intermediate Similarity	0.7256	NPC223427
Intermediate Similarity	0.7251	NPC251090
Intermediate Similarity	0.7246	NPC254762
Intermediate Similarity	0.7245	NPC255229
Intermediate Similarity	0.7245	NPC81229
Intermediate Similarity	0.7241	NPC133261
Intermediate Similarity	0.724	NPC237740
Intermediate Similarity	0.7237	NPC314954
Intermediate Similarity	0.7231	NPC74619
Intermediate Similarity	0.723	NPC476578
Intermediate Similarity	0.723	NPC4071
Intermediate Similarity	0.723	NPC476582
Intermediate Similarity	0.7222	NPC470500
Intermediate Similarity	0.7215	NPC123976
Intermediate Similarity	0.7215	NPC471891
Intermediate Similarity	0.7215	NPC167860
Intermediate Similarity	0.7214	NPC471294
Intermediate Similarity	0.7212	NPC296527
Intermediate Similarity	0.721	NPC30540
Intermediate Similarity	0.72	NPC164664
Intermediate Similarity	0.7196	NPC213308
Intermediate Similarity	0.7195	NPC266931
Intermediate Similarity	0.7186	NPC220852
Intermediate Similarity	0.7183	NPC265576
Intermediate Similarity	0.7182	NPC242923
Intermediate Similarity	0.7181	NPC125597
Intermediate Similarity	0.7176	NPC476098
Intermediate Similarity	0.7171	NPC477891
Intermediate Similarity	0.7171	NPC144114
Intermediate Similarity	0.7167	NPC28945
Intermediate Similarity	0.7167	NPC285343
Intermediate Similarity	0.7157	NPC25899
Intermediate Similarity	0.7156	NPC473362
Intermediate Similarity	0.7156	NPC166492
Intermediate Similarity	0.7156	NPC313189
Intermediate Similarity	0.715	NPC287437
Intermediate Similarity	0.7149	NPC472098
Intermediate Similarity	0.7143	NPC472122
Intermediate Similarity	0.7143	NPC285558
Intermediate Similarity	0.7143	NPC129721
Intermediate Similarity	0.7143	NPC24594
Intermediate Similarity	0.7143	NPC16452
Intermediate Similarity	0.7143	NPC477609
Intermediate Similarity	0.7143	NPC36229
Intermediate Similarity	0.7143	NPC476581
Intermediate Similarity	0.7129	NPC208060
Intermediate Similarity	0.7123	NPC326634
Intermediate Similarity	0.7122	NPC187827
Intermediate Similarity	0.7122	NPC472105
Intermediate Similarity	0.7116	NPC315957
Intermediate Similarity	0.7097	NPC245816
Intermediate Similarity	0.7097	NPC476138
Intermediate Similarity	0.7094	NPC317054
Intermediate Similarity	0.7091	NPC174758
Intermediate Similarity	0.7091	NPC174672
Intermediate Similarity	0.709	NPC478006
Intermediate Similarity	0.7083	NPC232727
Intermediate Similarity	0.7083	NPC472067
Intermediate Similarity	0.7083	NPC472066
Intermediate Similarity	0.7083	NPC472031
Intermediate Similarity	0.708	NPC472099
Intermediate Similarity	0.7079	NPC252590
Intermediate Similarity	0.7079	NPC476688
Intermediate Similarity	0.7079	NPC476686
Intermediate Similarity	0.7079	NPC105758
Intermediate Similarity	0.7072	NPC296482
Intermediate Similarity	0.7072	NPC202768
Intermediate Similarity	0.7072	NPC53069
Intermediate Similarity	0.7069	NPC207686
Intermediate Similarity	0.7065	NPC278874
Intermediate Similarity	0.7059	NPC290689
Intermediate Similarity	0.7056	NPC315467
Intermediate Similarity	0.7056	NPC326363
Intermediate Similarity	0.7056	NPC153042
Intermediate Similarity	0.7056	NPC90229
Intermediate Similarity	0.7054	NPC8022
Intermediate Similarity	0.7054	NPC469928
Intermediate Similarity	0.7054	NPC470799
Intermediate Similarity	0.7044	NPC472123
Intermediate Similarity	0.7035	NPC308906
Intermediate Similarity	0.7035	NPC48192
Intermediate Similarity	0.7028	NPC478009
Intermediate Similarity	0.7028	NPC478010
Intermediate Similarity	0.7024	NPC96890
Intermediate Similarity	0.7023	NPC212213
Intermediate Similarity	0.7021	NPC184225
Intermediate Similarity	0.7013	NPC477607
Intermediate Similarity	0.7013	NPC477608
Intermediate Similarity	0.7009	NPC222018
Intermediate Similarity	0.7009	NPC325976
Intermediate Similarity	0.7005	NPC31930
Intermediate Similarity	0.7	NPC319232
Intermediate Similarity	0.7	NPC24370
Intermediate Similarity	0.7	NPC88008
Intermediate Similarity	0.7	NPC135549
Remote Similarity	0.6996	NPC316981
Remote Similarity	0.6996	NPC469554
Remote Similarity	0.6996	NPC128084
Remote Similarity	0.6995	NPC106937
Remote Similarity	0.6995	NPC158129

Drug Structure

NPD7112 OpenBabel08211711362D 34 38 0 0 1 0 0 0 0 0999 V2000 -5.2226 -1.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7832 0.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9603 0.6146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0543 -0.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0542 0.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8859 0.6305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7175 3.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7176 2.0712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6069 -0.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4623 3.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6791 -0.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2138 2.3526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6069 2.7832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0374 1.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6791 2.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1097 0.9277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1763 1.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8857 4.4726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2220 4.4728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8555 0.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2219 1.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8858 3.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8859 1.5910 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -6.0538 4.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3901 3.0318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2219 3.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2486 0.9277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0540 3.0318 0.0000 C 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 -2.2860 2.1040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4306 1.6069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0537 2.0712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0539 5.9135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9313 6.3041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 11 2 0 0 0 0 9 20 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 31 1 0 0 0 0 17 20 2 0 0 0 0 17 27 1 0 0 0 0 18 22 2 0 0 0 0 18 24 1 0 0 0 0 19 24 2 0 0 0 0 19 26 1 0 0 0 0 21 25 2 0 0 0 0 21 32 1 0 0 0 0 22 28 1 0 0 0 0 23 32 1 0 0 0 0 24 33 1 0 0 0 0 25 26 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 33 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008912
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	446.30
ALogP	-0.1143
MLogP	3.99
XLogP	5.465
HDA	4
HBD	1
Rotatable Bonds	11
TPSA	44.53
RO5 Violation	1