NPASS drugs

Drug Information

Drug ID:	NPD6607
Drug Name:
Molecular Formula:	C26H31N3O2
Canonical SMILES:	COc1ccccc1N1CCN(CC1)CCCCN=C(c1ccc2c(c1)cccc2)O
Standard InCHI:	InChI=1S/C26H31N3O2/c1-31-25-11-5-4-10-24(25)29-18-16-28(17-19-29)15-7-6-14-27-26(30)23-13-12-21-8-2-3-9-22(21)20-23/h2-5,8-13,20H,6-7,14-19H2,1H3,(H,27,30)
Standard InCHIKey:	MNHDKMDLOJSCGN-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6607

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	260
0.1-0.2	1314
0.2-0.3	6562
0.3-0.4	5895
0.4-0.5	8311
0.5-0.6	7029
0.6-0.7	1418
0.7-0.8	101
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	0.7778	NPC33902
Intermediate Similarity	0.7778	NPC276674
Intermediate Similarity	0.7717	NPC78284
Intermediate Similarity	0.7684	NPC285941
Intermediate Similarity	0.7596	NPC320088
Intermediate Similarity	0.7568	NPC280964
Intermediate Similarity	0.7568	NPC114335
Intermediate Similarity	0.7568	NPC141915
Intermediate Similarity	0.7529	NPC26601
Intermediate Similarity	0.7528	NPC473432
Intermediate Similarity	0.7459	NPC190461
Intermediate Similarity	0.7459	NPC474904
Intermediate Similarity	0.7403	NPC287588
Intermediate Similarity	0.7386	NPC233650
Intermediate Similarity	0.7345	NPC134858
Intermediate Similarity	0.7345	NPC169743
Intermediate Similarity	0.7337	NPC249405
Intermediate Similarity	0.7337	NPC144863
Intermediate Similarity	0.7337	NPC95075
Intermediate Similarity	0.7337	NPC253883
Intermediate Similarity	0.7337	NPC90844
Intermediate Similarity	0.732	NPC164374
Intermediate Similarity	0.732	NPC137929
Intermediate Similarity	0.7314	NPC221864
Intermediate Similarity	0.7299	NPC29647
Intermediate Similarity	0.7289	NPC470925
Intermediate Similarity	0.7283	NPC179704
Intermediate Similarity	0.7283	NPC315257
Intermediate Similarity	0.7273	NPC118511
Intermediate Similarity	0.7273	NPC271388
Intermediate Similarity	0.7273	NPC119649
Intermediate Similarity	0.7273	NPC235143
Intermediate Similarity	0.7273	NPC230956
Intermediate Similarity	0.7273	NPC205255
Intermediate Similarity	0.7268	NPC475774
Intermediate Similarity	0.7263	NPC210140
Intermediate Similarity	0.7263	NPC150879
Intermediate Similarity	0.7257	NPC79328
Intermediate Similarity	0.7251	NPC219162
Intermediate Similarity	0.7251	NPC92541
Intermediate Similarity	0.7241	NPC132642
Intermediate Similarity	0.7241	NPC26850
Intermediate Similarity	0.7232	NPC79402
Intermediate Similarity	0.7232	NPC80759
Intermediate Similarity	0.7225	NPC18614
Intermediate Similarity	0.7216	NPC177404
Intermediate Similarity	0.7213	NPC265383
Intermediate Similarity	0.72	NPC186063
Intermediate Similarity	0.7194	NPC304183
Intermediate Similarity	0.7188	NPC17677
Intermediate Similarity	0.7181	NPC312531
Intermediate Similarity	0.7174	NPC260118
Intermediate Similarity	0.7173	NPC162653
Intermediate Similarity	0.7168	NPC52475
Intermediate Similarity	0.7151	NPC42591
Intermediate Similarity	0.715	NPC94157
Intermediate Similarity	0.715	NPC473180
Intermediate Similarity	0.7143	NPC329708
Intermediate Similarity	0.7143	NPC118832
Intermediate Similarity	0.7143	NPC165349
Intermediate Similarity	0.7143	NPC264166
Intermediate Similarity	0.7143	NPC274291
Intermediate Similarity	0.7143	NPC47059
Intermediate Similarity	0.7135	NPC311936
Intermediate Similarity	0.7135	NPC24954
Intermediate Similarity	0.7135	NPC192939
Intermediate Similarity	0.7135	NPC60186
Intermediate Similarity	0.7135	NPC215747
Intermediate Similarity	0.7128	NPC477186
Intermediate Similarity	0.7105	NPC294244
Intermediate Similarity	0.7097	NPC119579
Intermediate Similarity	0.7093	NPC130941
Intermediate Similarity	0.7088	NPC312872
Intermediate Similarity	0.7085	NPC469589
Intermediate Similarity	0.7079	NPC166014
Intermediate Similarity	0.7079	NPC27410
Intermediate Similarity	0.7069	NPC26872
Intermediate Similarity	0.7062	NPC128823
Intermediate Similarity	0.7059	NPC28425
Intermediate Similarity	0.7056	NPC209377
Intermediate Similarity	0.705	NPC199667
Intermediate Similarity	0.7045	NPC76079
Intermediate Similarity	0.7045	NPC123323
Intermediate Similarity	0.7041	NPC52801
Intermediate Similarity	0.7035	NPC470931
Intermediate Similarity	0.7033	NPC473185
Intermediate Similarity	0.7026	NPC25897
Intermediate Similarity	0.7022	NPC133470
Intermediate Similarity	0.7022	NPC191863
Intermediate Similarity	0.7022	NPC289776
Intermediate Similarity	0.702	NPC472111
Intermediate Similarity	0.7018	NPC185838
Intermediate Similarity	0.7017	NPC56887
Intermediate Similarity	0.7017	NPC193853
Intermediate Similarity	0.7017	NPC223077
Intermediate Similarity	0.7017	NPC195392
Intermediate Similarity	0.7017	NPC477888
Intermediate Similarity	0.7016	NPC195268
Intermediate Similarity	0.7016	NPC133140
Intermediate Similarity	0.7	NPC473181
Intermediate Similarity	0.7	NPC1229
Remote Similarity	0.699	NPC471489
Remote Similarity	0.6989	NPC474798
Remote Similarity	0.6981	NPC471314
Remote Similarity	0.6981	NPC471315
Remote Similarity	0.698	NPC112206
Remote Similarity	0.698	NPC202605
Remote Similarity	0.6979	NPC302001
Remote Similarity	0.6977	NPC245974
Remote Similarity	0.6974	NPC476578
Remote Similarity	0.6974	NPC4071
Remote Similarity	0.6974	NPC476582
Remote Similarity	0.6971	NPC81733
Remote Similarity	0.6971	NPC476568
Remote Similarity	0.6971	NPC326316
Remote Similarity	0.697	NPC184437
Remote Similarity	0.6968	NPC313886
Remote Similarity	0.6966	NPC306366
Remote Similarity	0.6959	NPC267928
Remote Similarity	0.6959	NPC247298
Remote Similarity	0.6949	NPC244112
Remote Similarity	0.6947	NPC110741
Remote Similarity	0.6947	NPC242928
Remote Similarity	0.6946	NPC469592
Remote Similarity	0.6946	NPC471080
Remote Similarity	0.6944	NPC204179
Remote Similarity	0.6943	NPC43275
Remote Similarity	0.6942	NPC473179
Remote Similarity	0.694	NPC66573
Remote Similarity	0.6936	NPC191376
Remote Similarity	0.6936	NPC476151
Remote Similarity	0.6936	NPC179825
Remote Similarity	0.6936	NPC321505
Remote Similarity	0.6935	NPC478032
Remote Similarity	0.6927	NPC79213
Remote Similarity	0.6923	NPC314113
Remote Similarity	0.6923	NPC280272
Remote Similarity	0.6919	NPC223427
Remote Similarity	0.6919	NPC283152
Remote Similarity	0.6919	NPC9373
Remote Similarity	0.6919	NPC245816
Remote Similarity	0.6919	NPC476138
Remote Similarity	0.6911	NPC296742
Remote Similarity	0.6907	NPC473053
Remote Similarity	0.6906	NPC324144
Remote Similarity	0.6905	NPC470018
Remote Similarity	0.6905	NPC200888
Remote Similarity	0.6901	NPC49547
Remote Similarity	0.6897	NPC428
Remote Similarity	0.6897	NPC147390
Remote Similarity	0.6897	NPC24233
Remote Similarity	0.6897	NPC246587
Remote Similarity	0.6897	NPC476571
Remote Similarity	0.6897	NPC135538
Remote Similarity	0.6895	NPC219170
Remote Similarity	0.6895	NPC21425
Remote Similarity	0.6895	NPC208522
Remote Similarity	0.6895	NPC180253
Remote Similarity	0.6895	NPC69213
Remote Similarity	0.6893	NPC204446
Remote Similarity	0.6891	NPC476565
Remote Similarity	0.6885	NPC12053
Remote Similarity	0.6885	NPC117188
Remote Similarity	0.6885	NPC306555
Remote Similarity	0.6885	NPC145832
Remote Similarity	0.6885	NPC298979
Remote Similarity	0.6885	NPC205421
Remote Similarity	0.6885	NPC81218
Remote Similarity	0.6885	NPC474931
Remote Similarity	0.6885	NPC158376
Remote Similarity	0.6884	NPC476581
Remote Similarity	0.6884	NPC16452
Remote Similarity	0.6884	NPC36229
Remote Similarity	0.6881	NPC470020
Remote Similarity	0.6878	NPC276060
Remote Similarity	0.6872	NPC206736
Remote Similarity	0.6872	NPC195766
Remote Similarity	0.6872	NPC74575
Remote Similarity	0.6869	NPC329631
Remote Similarity	0.6869	NPC311357
Remote Similarity	0.6868	NPC96603
Remote Similarity	0.6868	NPC78222
Remote Similarity	0.6868	NPC196447
Remote Similarity	0.6868	NPC13504
Remote Similarity	0.6868	NPC477563
Remote Similarity	0.6868	NPC212794
Remote Similarity	0.6868	NPC253043
Remote Similarity	0.6868	NPC136508
Remote Similarity	0.6868	NPC33507
Remote Similarity	0.6868	NPC306843
Remote Similarity	0.6867	NPC325568
Remote Similarity	0.6863	NPC271215
Remote Similarity	0.6863	NPC149471
Remote Similarity	0.6862	NPC126284
Remote Similarity	0.6859	NPC224293
Remote Similarity	0.6857	NPC477565
Remote Similarity	0.6857	NPC103379
Remote Similarity	0.6851	NPC70172
Remote Similarity	0.6847	NPC208284
Remote Similarity	0.6842	NPC156576

Drug Structure

NPD6607 OpenBabel08211710072D 32 35 0 0 0 0 0 0 0 0999 V2000 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 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 -5.1962 -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 -6.9282 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 5.0000 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 0.8660 0.5000 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 -6.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 0.5000 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 -3.4641 -0.0000 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 -2.5981 0.5000 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 -7.7942 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 4.5000 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 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 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 -1.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 3 2 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 21 2 0 0 0 0 9 22 2 0 0 0 0 10 24 2 0 0 0 0 11 25 2 0 0 0 0 12 13 2 0 0 0 0 12 21 1 0 0 0 0 13 23 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 18 1 0 0 0 0 16 28 1 0 0 0 0 17 19 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 19 29 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 22 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 29 1 0 0 0 0 25 31 1 0 0 0 0 26 27 2 3 0 0 0 26 30 1 0 0 0 0 30 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC005570
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3038495
ChEBI
CAS Number

Drug Properties

Molecular Weight	417.24
ALogP	-0.8376
MLogP	3.77
XLogP	6.85
HDA	4
HBD	1
Rotatable Bonds	10
TPSA	48.3
RO5 Violation	1