NPASS drugs

Drug Information

Drug ID:	NPD7023
Drug Name:
Molecular Formula:	C28H30N4O
Canonical SMILES:	O=C(N1CCC(CC1)Cn1c(C)nc2c1ccnc2)CC(c1ccccc1)c1ccccc1
Standard InCHI:	InChI=1S/C28H30N4O/c1-21-30-26-19-29-15-12-27(26)32(21)20-22-13-16-31(17-14-22)28(33)18-25(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-12,15,19,22,25H,13-14,16-18,20H2,1H3
Standard InCHIKey:	HXCOKIFMWJDWPX-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7023

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	522
0.1-0.2	4228
0.2-0.3	16813
0.3-0.4	5534
0.4-0.5	1498
0.5-0.6	1513
0.6-0.7	705
0.7-0.8	75
0.8-0.85	2
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	0.8177	NPC317054
Intermediate Similarity	0.8101	NPC56233
Intermediate Similarity	0.779	NPC478182
Intermediate Similarity	0.7633	NPC267811
Intermediate Similarity	0.7624	NPC293487
Intermediate Similarity	0.7596	NPC478184
Intermediate Similarity	0.7586	NPC116555
Intermediate Similarity	0.7514	NPC478183
Intermediate Similarity	0.7513	NPC135601
Intermediate Similarity	0.7513	NPC17273
Intermediate Similarity	0.7513	NPC141612
Intermediate Similarity	0.7459	NPC476219
Intermediate Similarity	0.7446	NPC478185
Intermediate Similarity	0.7446	NPC194881
Intermediate Similarity	0.7433	NPC91895
Intermediate Similarity	0.7389	NPC40070
Intermediate Similarity	0.7376	NPC469308
Intermediate Similarity	0.7371	NPC99939
Intermediate Similarity	0.7371	NPC308931
Intermediate Similarity	0.7351	NPC470203
Intermediate Similarity	0.734	NPC32534
Intermediate Similarity	0.732	NPC21429
Intermediate Similarity	0.7297	NPC470204
Intermediate Similarity	0.7278	NPC470111
Intermediate Similarity	0.7277	NPC280852
Intermediate Similarity	0.7257	NPC65408
Intermediate Similarity	0.7254	NPC16659
Intermediate Similarity	0.722	NPC317701
Intermediate Similarity	0.7202	NPC12649
Intermediate Similarity	0.7202	NPC265710
Intermediate Similarity	0.7182	NPC267078
Intermediate Similarity	0.7182	NPC935
Intermediate Similarity	0.7174	NPC476297
Intermediate Similarity	0.7172	NPC472289
Intermediate Similarity	0.717	NPC470731
Intermediate Similarity	0.7169	NPC69843
Intermediate Similarity	0.7166	NPC225018
Intermediate Similarity	0.7165	NPC24864
Intermediate Similarity	0.715	NPC157583
Intermediate Similarity	0.715	NPC471386
Intermediate Similarity	0.7149	NPC474357
Intermediate Similarity	0.7143	NPC467063
Intermediate Similarity	0.713	NPC327095
Intermediate Similarity	0.713	NPC253987
Intermediate Similarity	0.713	NPC312942
Intermediate Similarity	0.7129	NPC128244
Intermediate Similarity	0.7128	NPC317105
Intermediate Similarity	0.7127	NPC478186
Intermediate Similarity	0.712	NPC325903
Intermediate Similarity	0.7113	NPC248462
Intermediate Similarity	0.7112	NPC122141
Intermediate Similarity	0.7109	NPC6865
Intermediate Similarity	0.7109	NPC153980
Intermediate Similarity	0.71	NPC117244
Intermediate Similarity	0.71	NPC473763
Intermediate Similarity	0.7097	NPC476817
Intermediate Similarity	0.7097	NPC40455
Intermediate Similarity	0.7083	NPC161861
Intermediate Similarity	0.7071	NPC94752
Intermediate Similarity	0.7067	NPC238457
Intermediate Similarity	0.7065	NPC470233
Intermediate Similarity	0.7064	NPC19170
Intermediate Similarity	0.7062	NPC72956
Intermediate Similarity	0.7062	NPC240088
Intermediate Similarity	0.7062	NPC237188
Intermediate Similarity	0.7062	NPC473380
Intermediate Similarity	0.7059	NPC470323
Intermediate Similarity	0.7056	NPC228835
Intermediate Similarity	0.7047	NPC471579
Intermediate Similarity	0.7041	NPC191415
Intermediate Similarity	0.7037	NPC271797
Intermediate Similarity	0.7037	NPC21174
Intermediate Similarity	0.7028	NPC471603
Intermediate Similarity	0.7026	NPC11126
Intermediate Similarity	0.702	NPC476341
Intermediate Similarity	0.7	NPC2165
Intermediate Similarity	0.7	NPC195507
Remote Similarity	0.6995	NPC201380
Remote Similarity	0.6995	NPC282247
Remote Similarity	0.6995	NPC114209
Remote Similarity	0.6995	NPC179787
Remote Similarity	0.6978	NPC86288
Remote Similarity	0.6976	NPC474916
Remote Similarity	0.6968	NPC297862
Remote Similarity	0.6966	NPC251722
Remote Similarity	0.6966	NPC314102
Remote Similarity	0.6965	NPC324091
Remote Similarity	0.6963	NPC114637
Remote Similarity	0.6961	NPC20144
Remote Similarity	0.6959	NPC469938
Remote Similarity	0.6959	NPC297034
Remote Similarity	0.6957	NPC321911
Remote Similarity	0.6948	NPC471193
Remote Similarity	0.6948	NPC471194
Remote Similarity	0.6946	NPC326422
Remote Similarity	0.694	NPC63545
Remote Similarity	0.6938	NPC473376
Remote Similarity	0.693	NPC470732
Remote Similarity	0.693	NPC471192
Remote Similarity	0.6919	NPC102755
Remote Similarity	0.6915	NPC472832
Remote Similarity	0.6915	NPC18308
Remote Similarity	0.6915	NPC255909
Remote Similarity	0.6904	NPC73994
Remote Similarity	0.6902	NPC469811
Remote Similarity	0.6901	NPC54981
Remote Similarity	0.69	NPC478077
Remote Similarity	0.6898	NPC120070
Remote Similarity	0.6893	NPC474389
Remote Similarity	0.6888	NPC64436
Remote Similarity	0.6885	NPC470440
Remote Similarity	0.6884	NPC108011
Remote Similarity	0.6881	NPC231536
Remote Similarity	0.6878	NPC477591
Remote Similarity	0.6872	NPC469529
Remote Similarity	0.6869	NPC307191
Remote Similarity	0.6861	NPC116622
Remote Similarity	0.686	NPC268744
Remote Similarity	0.686	NPC220797
Remote Similarity	0.686	NPC153123
Remote Similarity	0.686	NPC475914
Remote Similarity	0.686	NPC474318
Remote Similarity	0.686	NPC201266
Remote Similarity	0.685	NPC133003
Remote Similarity	0.6845	NPC472833
Remote Similarity	0.6845	NPC138842
Remote Similarity	0.6837	NPC234078
Remote Similarity	0.6837	NPC221100
Remote Similarity	0.6834	NPC143533
Remote Similarity	0.6832	NPC103119
Remote Similarity	0.6827	NPC77241
Remote Similarity	0.6827	NPC13456
Remote Similarity	0.6827	NPC166209
Remote Similarity	0.6827	NPC269203
Remote Similarity	0.6825	NPC236711
Remote Similarity	0.6818	NPC15840
Remote Similarity	0.6816	NPC62749
Remote Similarity	0.6814	NPC216550
Remote Similarity	0.6814	NPC272458
Remote Similarity	0.6812	NPC34837
Remote Similarity	0.6802	NPC83774
Remote Similarity	0.68	NPC258480
Remote Similarity	0.6791	NPC472260
Remote Similarity	0.6789	NPC300238
Remote Similarity	0.6786	NPC470730
Remote Similarity	0.6786	NPC477175
Remote Similarity	0.6782	NPC17059
Remote Similarity	0.678	NPC198673
Remote Similarity	0.6779	NPC81535
Remote Similarity	0.6778	NPC150259
Remote Similarity	0.6774	NPC147983
Remote Similarity	0.6774	NPC177996
Remote Similarity	0.6771	NPC476491
Remote Similarity	0.6766	NPC472107
Remote Similarity	0.6766	NPC79062
Remote Similarity	0.6765	NPC476460
Remote Similarity	0.6763	NPC167710
Remote Similarity	0.6761	NPC71238
Remote Similarity	0.6756	NPC475969
Remote Similarity	0.6756	NPC475859
Remote Similarity	0.6755	NPC281094
Remote Similarity	0.6754	NPC229173
Remote Similarity	0.675	NPC470205
Remote Similarity	0.6746	NPC121327
Remote Similarity	0.6744	NPC242923
Remote Similarity	0.6743	NPC238945
Remote Similarity	0.6738	NPC53947
Remote Similarity	0.6734	NPC40530
Remote Similarity	0.6734	NPC61011
Remote Similarity	0.6734	NPC314281
Remote Similarity	0.6733	NPC66210
Remote Similarity	0.6731	NPC265576
Remote Similarity	0.6731	NPC168911
Remote Similarity	0.6726	NPC165743
Remote Similarity	0.6717	NPC28848
Remote Similarity	0.6717	NPC14325
Remote Similarity	0.6716	NPC472119
Remote Similarity	0.6716	NPC477003
Remote Similarity	0.6714	NPC243850
Remote Similarity	0.6712	NPC130570
Remote Similarity	0.6712	NPC473310
Remote Similarity	0.671	NPC171393
Remote Similarity	0.671	NPC295452
Remote Similarity	0.6701	NPC49217
Remote Similarity	0.6699	NPC237414
Remote Similarity	0.6684	NPC201634
Remote Similarity	0.6684	NPC282531
Remote Similarity	0.6684	NPC82331
Remote Similarity	0.6684	NPC51054
Remote Similarity	0.6682	NPC54744
Remote Similarity	0.6682	NPC143977
Remote Similarity	0.6667	NPC255229
Remote Similarity	0.6667	NPC81229
Remote Similarity	0.6667	NPC200214
Remote Similarity	0.6667	NPC284635
Remote Similarity	0.6667	NPC213629
Remote Similarity	0.6667	NPC474958
Remote Similarity	0.6667	NPC294693
Remote Similarity	0.6651	NPC212213
Remote Similarity	0.6651	NPC239954

Drug Structure

NPD7023 OpenBabel08211711352D 33 37 0 0 0 0 0 0 0 0999 V2000 -1.1215 1.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5646 -1.7377 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 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2556 -2.6887 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 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3917 -2.1535 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 -0.9135 0.4067 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 6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -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 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7226 -2.8966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5827 -0.3364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 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 4.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 23 2 0 0 0 0 9 23 1 0 0 0 0 10 24 2 0 0 0 0 11 24 1 0 0 0 0 12 15 1 0 0 0 0 12 27 2 0 0 0 0 13 16 1 0 0 0 0 13 22 1 0 0 0 0 14 17 1 0 0 0 0 14 22 1 0 0 0 0 15 29 2 0 0 0 0 16 31 1 0 0 0 0 17 31 1 0 0 0 0 18 25 1 0 0 0 0 18 28 1 0 0 0 0 19 26 2 0 0 0 0 19 29 1 0 0 0 0 20 22 1 0 0 0 0 20 32 1 0 0 0 0 21 30 2 0 0 0 0 21 32 1 0 0 0 0 23 25 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 26 30 1 0 0 0 0 27 32 1 0 0 0 0 28 31 1 0 0 0 0 28 33 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC001489
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9867789
ChEBI
CAS Number

Drug Properties

Molecular Weight	438.24
ALogP	-1.5137
MLogP	3.99
XLogP	8.592
HDA	5
HBD	0
Rotatable Bonds	8
TPSA	51.02
RO5 Violation	1