NPASS drugs

Drug Information

Drug ID:	NPD7098
Drug Name:
Molecular Formula:	C28H37BrN4O3
Canonical SMILES:	CCO/N=C(c1ccc(cc1)Br)/C1CCN(CC1)C1(C)CCN(CC1)C(=O)c1c(C)ccn(=O)c1C
Standard InCHI:	InChI=1S/C28H37BrN4O3/c1-5-36-30-26(22-6-8-24(29)9-7-22)23-11-15-32(16-12-23)28(4)13-18-31(19-14-28)27(34)25-20(2)10-17-33(35)21(25)3/h6-10,17,23H,5,11-16,18-19H2,1-4H3/b30-26+
Standard InCHIKey:	ZGDKVKUWTCGYOA-URGPHPNLSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7098

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	391
0.1-0.2	3062
0.2-0.3	12688
0.3-0.4	10814
0.4-0.5	1761
0.5-0.6	1479
0.6-0.7	677
0.7-0.8	18
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	0.7706	NPC316811
Intermediate Similarity	0.7563	NPC477004
Intermediate Similarity	0.7351	NPC114637
Intermediate Similarity	0.7214	NPC237414
Intermediate Similarity	0.7192	NPC471617
Intermediate Similarity	0.7189	NPC242116
Intermediate Similarity	0.7165	NPC110158
Intermediate Similarity	0.7158	NPC74357
Intermediate Similarity	0.7128	NPC70949
Intermediate Similarity	0.7088	NPC70406
Intermediate Similarity	0.7083	NPC157583
Intermediate Similarity	0.7077	NPC477003
Intermediate Similarity	0.7068	NPC469529
Intermediate Similarity	0.7059	NPC265100
Intermediate Similarity	0.7011	NPC209362
Intermediate Similarity	0.701	NPC73994
Intermediate Similarity	0.7	NPC467188
Intermediate Similarity	0.7	NPC32534
Remote Similarity	0.6995	NPC34837
Remote Similarity	0.6961	NPC220797
Remote Similarity	0.6961	NPC201266
Remote Similarity	0.6961	NPC153123
Remote Similarity	0.6961	NPC474318
Remote Similarity	0.6961	NPC475914
Remote Similarity	0.6961	NPC268744
Remote Similarity	0.6957	NPC251391
Remote Similarity	0.694	NPC313889
Remote Similarity	0.6927	NPC269203
Remote Similarity	0.6927	NPC77241
Remote Similarity	0.6927	NPC166209
Remote Similarity	0.6927	NPC13456
Remote Similarity	0.6923	NPC105811
Remote Similarity	0.6919	NPC17273
Remote Similarity	0.6919	NPC135601
Remote Similarity	0.6919	NPC141612
Remote Similarity	0.6915	NPC194881
Remote Similarity	0.6911	NPC116961
Remote Similarity	0.6907	NPC83774
Remote Similarity	0.6902	NPC217021
Remote Similarity	0.6902	NPC470679
Remote Similarity	0.6902	NPC472260
Remote Similarity	0.6898	NPC80681
Remote Similarity	0.6897	NPC128244
Remote Similarity	0.6895	NPC56233
Remote Similarity	0.6895	NPC478183
Remote Similarity	0.6893	NPC65408
Remote Similarity	0.6878	NPC478182
Remote Similarity	0.6869	NPC133003
Remote Similarity	0.6866	NPC117244
Remote Similarity	0.6866	NPC473763
Remote Similarity	0.685	NPC255909
Remote Similarity	0.6837	NPC61011
Remote Similarity	0.6827	NPC317701
Remote Similarity	0.6821	NPC237188
Remote Similarity	0.6821	NPC471589
Remote Similarity	0.6814	NPC472116
Remote Similarity	0.6793	NPC123906
Remote Similarity	0.6789	NPC478184
Remote Similarity	0.6786	NPC248462
Remote Similarity	0.6782	NPC476460
Remote Similarity	0.6779	NPC143977
Remote Similarity	0.6763	NPC121327
Remote Similarity	0.6757	NPC473878
Remote Similarity	0.6755	NPC213914
Remote Similarity	0.6754	NPC2165
Remote Similarity	0.6749	NPC216550
Remote Similarity	0.6743	NPC69914
Remote Similarity	0.6734	NPC467063
Remote Similarity	0.6734	NPC46895
Remote Similarity	0.6733	NPC231536
Remote Similarity	0.672	NPC293487
Remote Similarity	0.672	NPC6436
Remote Similarity	0.6717	NPC243381
Remote Similarity	0.6717	NPC275292
Remote Similarity	0.6714	NPC88115
Remote Similarity	0.6705	NPC256893
Remote Similarity	0.6704	NPC251722
Remote Similarity	0.6704	NPC314102
Remote Similarity	0.6701	NPC82331
Remote Similarity	0.6701	NPC233050
Remote Similarity	0.6701	NPC276540
Remote Similarity	0.6699	NPC106757
Remote Similarity	0.6686	NPC475105
Remote Similarity	0.6686	NPC329896
Remote Similarity	0.6686	NPC476131
Remote Similarity	0.6686	NPC475090
Remote Similarity	0.6684	NPC474958
Remote Similarity	0.6684	NPC470680
Remote Similarity	0.6684	NPC100104
Remote Similarity	0.6684	NPC138842
Remote Similarity	0.6684	NPC473706
Remote Similarity	0.6683	NPC102755
Remote Similarity	0.6683	NPC103119
Remote Similarity	0.6682	NPC82053
Remote Similarity	0.6667	NPC474389
Remote Similarity	0.6667	NPC42372
Remote Similarity	0.6651	NPC473218
Remote Similarity	0.6651	NPC470702
Remote Similarity	0.665	NPC28848
Remote Similarity	0.665	NPC14325
Remote Similarity	0.665	NPC21429
Remote Similarity	0.6649	NPC477974
Remote Similarity	0.6649	NPC229055
Remote Similarity	0.6635	NPC289086
Remote Similarity	0.6634	NPC474180
Remote Similarity	0.6634	NPC188821
Remote Similarity	0.6633	NPC191415
Remote Similarity	0.6633	NPC293216
Remote Similarity	0.663	NPC315348
Remote Similarity	0.663	NPC32002
Remote Similarity	0.6629	NPC89490
Remote Similarity	0.6628	NPC290094
Remote Similarity	0.662	NPC470703
Remote Similarity	0.6619	NPC328596
Remote Similarity	0.6619	NPC328318
Remote Similarity	0.6615	NPC274981
Remote Similarity	0.6615	NPC201634
Remote Similarity	0.6615	NPC249614
Remote Similarity	0.6599	NPC203754
Remote Similarity	0.6599	NPC150048
Remote Similarity	0.6596	NPC141926
Remote Similarity	0.659	NPC476322
Remote Similarity	0.6585	NPC471386
Remote Similarity	0.6584	NPC94752
Remote Similarity	0.6583	NPC24864
Remote Similarity	0.6582	NPC161861
Remote Similarity	0.6582	NPC477611
Remote Similarity	0.658	NPC195507
Remote Similarity	0.6579	NPC193740
Remote Similarity	0.6579	NPC167635
Remote Similarity	0.6578	NPC40070
Remote Similarity	0.6574	NPC153980
Remote Similarity	0.6574	NPC6865
Remote Similarity	0.657	NPC329825
Remote Similarity	0.6569	NPC324091
Remote Similarity	0.6567	NPC108011
Remote Similarity	0.6567	NPC228835
Remote Similarity	0.6566	NPC284775
Remote Similarity	0.6564	NPC91895
Remote Similarity	0.6562	NPC478185
Remote Similarity	0.656	NPC471192
Remote Similarity	0.6557	NPC327592
Remote Similarity	0.6555	NPC136957
Remote Similarity	0.6555	NPC123395
Remote Similarity	0.6555	NPC19696
Remote Similarity	0.6553	NPC304203
Remote Similarity	0.6553	NPC88315
Remote Similarity	0.6545	NPC474492
Remote Similarity	0.6543	NPC470233
Remote Similarity	0.6538	NPC174281
Remote Similarity	0.6538	NPC167710
Remote Similarity	0.6538	NPC475286
Remote Similarity	0.6535	NPC308931
Remote Similarity	0.6535	NPC282103
Remote Similarity	0.6535	NPC99939
Remote Similarity	0.6533	NPC11126
Remote Similarity	0.6533	NPC12649
Remote Similarity	0.6528	NPC72956
Remote Similarity	0.6526	NPC317373
Remote Similarity	0.6526	NPC51054
Remote Similarity	0.6517	NPC143533
Remote Similarity	0.6515	NPC121903
Remote Similarity	0.6514	NPC169625
Remote Similarity	0.6514	NPC202957
Remote Similarity	0.6508	NPC281094
Remote Similarity	0.6505	NPC272458
Remote Similarity	0.6502	NPC66210
Remote Similarity	0.6502	NPC478077
Remote Similarity	0.6502	NPC118084
Remote Similarity	0.65	NPC477042
Remote Similarity	0.65	NPC471997
Remote Similarity	0.65	NPC182940
Remote Similarity	0.6497	NPC477976
Remote Similarity	0.6495	NPC274229
Remote Similarity	0.6488	NPC268966
Remote Similarity	0.6485	NPC258480
Remote Similarity	0.6482	NPC64436
Remote Similarity	0.6476	NPC81535
Remote Similarity	0.6474	NPC34844
Remote Similarity	0.6471	NPC470111
Remote Similarity	0.6471	NPC168209
Remote Similarity	0.6471	NPC100726
Remote Similarity	0.6468	NPC470677
Remote Similarity	0.6457	NPC327095
Remote Similarity	0.6457	NPC243633
Remote Similarity	0.6457	NPC175150
Remote Similarity	0.6457	NPC312942
Remote Similarity	0.6456	NPC243716
Remote Similarity	0.6453	NPC79062
Remote Similarity	0.6453	NPC472107
Remote Similarity	0.6449	NPC472065
Remote Similarity	0.6449	NPC472064
Remote Similarity	0.6443	NPC21174
Remote Similarity	0.6443	NPC271797
Remote Similarity	0.6443	NPC469813
Remote Similarity	0.6443	NPC476446
Remote Similarity	0.6443	NPC78375
Remote Similarity	0.6442	NPC135950
Remote Similarity	0.6441	NPC313823
Remote Similarity	0.6436	NPC159125

Drug Structure

NPD7098 OpenBabel08211711362D 36 39 0 0 1 0 0 0 0 0999 V2000 7.7171 -5.0860 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 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6015 -4.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9759 -4.1201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1475 -1.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8205 -1.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4063 -0.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0793 -0.7741 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 4.3710 -4.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9227 -2.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4051 -4.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9568 -2.7753 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 -0.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 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 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8546 -1.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6298 -3.2235 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3722 -0.0669 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 5.5958 -2.9647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6310 0.8990 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.3029 -3.6718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6980 -3.7412 0.0000 N 0 0 3 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 -1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2688 -3.4130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 28 1 0 0 0 0 5 36 1 0 0 0 0 6 8 1 0 0 0 0 6 22 2 0 0 0 0 7 9 2 0 0 0 0 7 22 1 0 0 0 0 8 24 2 0 0 0 0 9 24 1 0 0 0 0 10 17 2 0 0 0 0 10 20 1 0 0 0 0 11 15 1 0 0 0 0 11 23 1 0 0 0 0 12 16 1 0 0 0 0 12 23 1 0 0 0 0 13 18 1 0 0 0 0 13 28 1 0 0 0 0 14 19 1 0 0 0 0 14 28 1 0 0 0 0 15 32 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 31 1 0 0 0 0 19 31 1 0 0 0 0 20 25 2 0 0 0 0 21 25 1 0 0 0 0 21 33 2 0 0 0 0 22 26 1 0 0 0 0 23 26 1 0 0 0 0 24 29 1 0 0 0 0 25 27 1 0 0 0 0 26 30 2 0 0 0 0 27 31 1 0 0 0 0 27 34 2 0 0 0 0 28 32 1 0 0 0 0 30 36 1 0 0 0 0 33 35 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DPR000155
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9574343
ChEBI
CAS Number

Drug Properties

Molecular Weight	556.20
ALogP	0.3227
MLogP	3.66
XLogP	5.643
HDA	3
HBD	0
Rotatable Bonds	12
TPSA	70.6
RO5 Violation	1