NPASS drugs

Drug Information

Drug ID:	NPD7111
Drug Name:	KC-11425
Molecular Formula:	C28H38N4
Canonical SMILES:	CC(Cc1cc2CCCn3c2c(c1)c(CCN1CCN(CC1)c1nccc(c1)C)c3C)C
Standard InCHI:	InChI=1S/C28H38N4/c1-20(2)16-23-18-24-6-5-10-32-22(4)25(26(19-23)28(24)32)8-11-30-12-14-31(15-13-30)27-17-21(3)7-9-29-27/h7,9,17-20H,5-6,8,10-16H2,1-4H3
Standard InCHIKey:	FAFPTRSSYYJGEX-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7111

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	857
0.1-0.2	7864
0.2-0.3	15596
0.3-0.4	3141
0.4-0.5	1362
0.5-0.6	1282
0.6-0.7	638
0.7-0.8	144
0.8-0.85	6
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	0.8282	NPC40070
Intermediate Similarity	0.8256	NPC317054
Intermediate Similarity	0.805	NPC314102
Intermediate Similarity	0.805	NPC251722
Intermediate Similarity	0.8024	NPC476219
Intermediate Similarity	0.8	NPC470203
Intermediate Similarity	0.7941	NPC470204
Intermediate Similarity	0.7914	NPC20144
Intermediate Similarity	0.7898	NPC280852
Intermediate Similarity	0.7831	NPC470111
Intermediate Similarity	0.7798	NPC470233
Intermediate Similarity	0.7733	NPC229173
Intermediate Similarity	0.7733	NPC122141
Intermediate Similarity	0.7716	NPC150259
Intermediate Similarity	0.7706	NPC476297
Intermediate Similarity	0.7701	NPC195507
Intermediate Similarity	0.7701	NPC2165
Intermediate Similarity	0.7688	NPC225018
Intermediate Similarity	0.7674	NPC474880
Intermediate Similarity	0.7674	NPC221786
Intermediate Similarity	0.7669	NPC169433
Intermediate Similarity	0.7644	NPC478182
Intermediate Similarity	0.763	NPC215584
Intermediate Similarity	0.763	NPC44773
Intermediate Similarity	0.7619	NPC201380
Intermediate Similarity	0.7619	NPC179787
Intermediate Similarity	0.7574	NPC321911
Intermediate Similarity	0.7572	NPC56765
Intermediate Similarity	0.7562	NPC69914
Intermediate Similarity	0.756	NPC63545
Intermediate Similarity	0.7544	NPC325903
Intermediate Similarity	0.7543	NPC90723
Intermediate Similarity	0.7528	NPC201634
Intermediate Similarity	0.7515	NPC469811
Intermediate Similarity	0.75	NPC476131
Intermediate Similarity	0.75	NPC204141
Intermediate Similarity	0.7472	NPC474897
Intermediate Similarity	0.7471	NPC475990
Intermediate Similarity	0.7471	NPC293487
Intermediate Similarity	0.7471	NPC477591
Intermediate Similarity	0.747	NPC469779
Intermediate Similarity	0.747	NPC469784
Intermediate Similarity	0.747	NPC469768
Intermediate Similarity	0.747	NPC469767
Intermediate Similarity	0.747	NPC469780
Intermediate Similarity	0.747	NPC469761
Intermediate Similarity	0.747	NPC469783
Intermediate Similarity	0.7458	NPC56233
Intermediate Similarity	0.7457	NPC51054
Intermediate Similarity	0.7456	NPC143872
Intermediate Similarity	0.7432	NPC307191
Intermediate Similarity	0.7429	NPC255229
Intermediate Similarity	0.7429	NPC81229
Intermediate Similarity	0.7427	NPC53947
Intermediate Similarity	0.7425	NPC469766
Intermediate Similarity	0.7412	NPC21605
Intermediate Similarity	0.741	NPC73767
Intermediate Similarity	0.741	NPC88097
Intermediate Similarity	0.7377	NPC16659
Intermediate Similarity	0.7371	NPC318065
Intermediate Similarity	0.7371	NPC206819
Intermediate Similarity	0.736	NPC478183
Intermediate Similarity	0.7351	NPC108011
Intermediate Similarity	0.7345	NPC478184
Intermediate Similarity	0.7342	NPC46358
Intermediate Similarity	0.7322	NPC265710
Intermediate Similarity	0.7314	NPC236711
Intermediate Similarity	0.7305	NPC104483
Intermediate Similarity	0.7305	NPC110126
Intermediate Similarity	0.7296	NPC122718
Intermediate Similarity	0.7296	NPC476322
Intermediate Similarity	0.7295	NPC2497
Intermediate Similarity	0.7294	NPC86288
Intermediate Similarity	0.7289	NPC84911
Intermediate Similarity	0.7288	NPC478185
Intermediate Similarity	0.7288	NPC194881
Intermediate Similarity	0.7278	NPC91895
Intermediate Similarity	0.7273	NPC198988
Intermediate Similarity	0.7263	NPC49217
Intermediate Similarity	0.7253	NPC297034
Intermediate Similarity	0.7253	NPC471579
Intermediate Similarity	0.7251	NPC288838
Intermediate Similarity	0.7247	NPC317105
Intermediate Similarity	0.7231	NPC469308
Intermediate Similarity	0.7229	NPC96102
Intermediate Similarity	0.7229	NPC261195
Intermediate Similarity	0.7229	NPC29886
Intermediate Similarity	0.7216	NPC129721
Intermediate Similarity	0.7216	NPC216643
Intermediate Similarity	0.7216	NPC286427
Intermediate Similarity	0.7186	NPC105127
Intermediate Similarity	0.7182	NPC32534
Intermediate Similarity	0.7175	NPC41257
Intermediate Similarity	0.7174	NPC473380
Intermediate Similarity	0.7174	NPC240088
Intermediate Similarity	0.717	NPC329825
Intermediate Similarity	0.7165	NPC265576
Intermediate Similarity	0.716	NPC59084
Intermediate Similarity	0.7158	NPC231536
Intermediate Similarity	0.7152	NPC215519
Intermediate Similarity	0.7143	NPC82331
Intermediate Similarity	0.7126	NPC325252
Intermediate Similarity	0.7126	NPC24678
Intermediate Similarity	0.7126	NPC105818
Intermediate Similarity	0.7126	NPC33421
Intermediate Similarity	0.712	NPC474958
Intermediate Similarity	0.7119	NPC167635
Intermediate Similarity	0.7119	NPC193740
Intermediate Similarity	0.7118	NPC473868
Intermediate Similarity	0.7118	NPC63157
Intermediate Similarity	0.7101	NPC316811
Intermediate Similarity	0.7101	NPC32002
Intermediate Similarity	0.7101	NPC315348
Intermediate Similarity	0.7093	NPC314372
Intermediate Similarity	0.7088	NPC194411
Intermediate Similarity	0.7076	NPC190296
Intermediate Similarity	0.7065	NPC469938
Intermediate Similarity	0.7059	NPC2949
Intermediate Similarity	0.7059	NPC279081
Intermediate Similarity	0.7059	NPC115611
Intermediate Similarity	0.7048	NPC132631
Intermediate Similarity	0.7048	NPC103687
Intermediate Similarity	0.7045	NPC73952
Intermediate Similarity	0.7045	NPC469763
Intermediate Similarity	0.7045	NPC259644
Intermediate Similarity	0.7045	NPC469786
Intermediate Similarity	0.7045	NPC469765
Intermediate Similarity	0.7045	NPC469760
Intermediate Similarity	0.7045	NPC25008
Intermediate Similarity	0.7045	NPC138842
Intermediate Similarity	0.7043	NPC12649
Intermediate Similarity	0.703	NPC282398
Intermediate Similarity	0.7027	NPC150048
Intermediate Similarity	0.7027	NPC203754
Intermediate Similarity	0.7027	NPC472122
Intermediate Similarity	0.7027	NPC24594
Intermediate Similarity	0.7025	NPC91958
Intermediate Similarity	0.7017	NPC274229
Intermediate Similarity	0.7016	NPC472289
Intermediate Similarity	0.7011	NPC472123
Intermediate Similarity	0.7006	NPC211572
Intermediate Similarity	0.7006	NPC75540
Intermediate Similarity	0.7006	NPC70922
Intermediate Similarity	0.7006	NPC212376
Intermediate Similarity	0.7006	NPC80597
Intermediate Similarity	0.7005	NPC187827
Intermediate Similarity	0.7005	NPC472105
Intermediate Similarity	0.7	NPC182570
Intermediate Similarity	0.7	NPC48564
Intermediate Similarity	0.7	NPC265605
Remote Similarity	0.6994	NPC285731
Remote Similarity	0.6994	NPC469525
Remote Similarity	0.6989	NPC326575
Remote Similarity	0.6989	NPC157583
Remote Similarity	0.6988	NPC82295
Remote Similarity	0.6988	NPC101165
Remote Similarity	0.6988	NPC179365
Remote Similarity	0.6988	NPC475450
Remote Similarity	0.6983	NPC135141
Remote Similarity	0.6983	NPC92796
Remote Similarity	0.6983	NPC300238
Remote Similarity	0.6982	NPC125746
Remote Similarity	0.6973	NPC275305
Remote Similarity	0.6973	NPC37423
Remote Similarity	0.6962	NPC81561
Remote Similarity	0.6962	NPC297486
Remote Similarity	0.6962	NPC471402
Remote Similarity	0.6962	NPC240136
Remote Similarity	0.6961	NPC21174
Remote Similarity	0.6961	NPC271797
Remote Similarity	0.6961	NPC247987
Remote Similarity	0.6959	NPC230002
Remote Similarity	0.6954	NPC478186
Remote Similarity	0.6952	NPC133261
Remote Similarity	0.6949	NPC200214
Remote Similarity	0.6931	NPC472104
Remote Similarity	0.6931	NPC143533
Remote Similarity	0.6928	NPC475428
Remote Similarity	0.6923	NPC280864
Remote Similarity	0.6923	NPC17751
Remote Similarity	0.6918	NPC54102
Remote Similarity	0.6918	NPC162689
Remote Similarity	0.6915	NPC475288
Remote Similarity	0.6915	NPC24864
Remote Similarity	0.6914	NPC471957
Remote Similarity	0.6911	NPC17273
Remote Similarity	0.6911	NPC135601
Remote Similarity	0.6911	NPC141612
Remote Similarity	0.6902	NPC97343
Remote Similarity	0.6899	NPC148140
Remote Similarity	0.6899	NPC476566
Remote Similarity	0.6898	NPC68354
Remote Similarity	0.6897	NPC470440
Remote Similarity	0.6897	NPC159856
Remote Similarity	0.6889	NPC6436
Remote Similarity	0.6885	NPC160105
Remote Similarity	0.6881	NPC166492
Remote Similarity	0.6881	NPC473362
Remote Similarity	0.6872	NPC469785
Remote Similarity	0.6867	NPC473587

Drug Structure

NPD7111 OpenBabel08211711362D 32 36 0 0 0 0 0 0 0 0999 V2000 -7.0160 7.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6910 5.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 0.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9492 0.6133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7004 2.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7003 3.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6033 -0.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4546 3.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6776 -0.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8704 1.5874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2066 2.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6033 2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0329 1.1737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6776 2.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1072 0.9257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0403 5.9003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1737 1.1737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8703 4.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2103 4.4628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9158 6.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8513 0.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2102 1.5874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0403 4.9420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8704 3.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3802 3.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2102 3.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2480 0.9257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0405 3.0250 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 -2.2809 2.0993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4296 1.6033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0401 2.0666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 24 1 0 0 0 0 7 9 2 0 0 0 0 7 21 1 0 0 0 0 8 11 1 0 0 0 0 8 25 1 0 0 0 0 9 29 1 0 0 0 0 10 32 1 0 0 0 0 11 30 1 0 0 0 0 12 14 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 31 1 0 0 0 0 15 31 1 0 0 0 0 16 20 1 0 0 0 0 16 23 1 0 0 0 0 17 21 2 0 0 0 0 17 27 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 23 1 0 0 0 0 19 26 2 0 0 0 0 22 25 2 0 0 0 0 22 32 1 0 0 0 0 24 28 2 0 0 0 0 25 26 1 0 0 0 0 26 28 1 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 M END $$$$

External Identifiers

TTD	DIB006505
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	430.31
ALogP	2.1148
MLogP	4.1
XLogP	6.652
HDA	4
HBD	0
Rotatable Bonds	10
TPSA	24.3
RO5 Violation	1