NPASS drugs

Drug Information

Drug ID:	NPD7889
Drug Name:
Molecular Formula:	C34H44N4O4
Canonical SMILES:	CCN(c1cc(cc(c1C)C(=NCc1c(C)cc(nc1O)C)O)c1ccc(cc1)CN1CCOCC1)C1CCOCC1
Standard InCHI:	InChI=1S/C34H44N4O4/c1-5-38(29-10-14-41-15-11-29)32-20-28(27-8-6-26(7-9-27)22-37-12-16-42-17-13-37)19-30(25(32)4)33(39)35-21-31-23(2)18-24(3)36-34(31)40/h6-9,18-20,29H,5,10-17,21-22H2,1-4H3,(H,35,39)(H,36,40)
Standard InCHIKey:	NSQSAUGJQHDYNO-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7889

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	324
0.1-0.2	1506
0.2-0.3	8451
0.3-0.4	8099
0.4-0.5	8628
0.5-0.6	2333
0.6-0.7	1371
0.7-0.8	178
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	0.7861	NPC232340
Intermediate Similarity	0.7838	NPC471294
Intermediate Similarity	0.7833	NPC84508
Intermediate Similarity	0.7831	NPC133306
Intermediate Similarity	0.773	NPC126481
Intermediate Similarity	0.7705	NPC159319
Intermediate Similarity	0.7688	NPC249040
Intermediate Similarity	0.766	NPC203754
Intermediate Similarity	0.766	NPC150048
Intermediate Similarity	0.7653	NPC470126
Intermediate Similarity	0.765	NPC315214
Intermediate Similarity	0.765	NPC47298
Intermediate Similarity	0.7647	NPC259545
Intermediate Similarity	0.7617	NPC253580
Intermediate Similarity	0.7609	NPC32028
Intermediate Similarity	0.7596	NPC183407
Intermediate Similarity	0.7586	NPC304183
Intermediate Similarity	0.7526	NPC211997
Intermediate Similarity	0.75	NPC106833
Intermediate Similarity	0.75	NPC469497
Intermediate Similarity	0.75	NPC472111
Intermediate Similarity	0.75	NPC158129
Intermediate Similarity	0.7477	NPC98371
Intermediate Similarity	0.7477	NPC313884
Intermediate Similarity	0.7476	NPC469589
Intermediate Similarity	0.7474	NPC134586
Intermediate Similarity	0.7465	NPC162748
Intermediate Similarity	0.7463	NPC32200
Intermediate Similarity	0.7451	NPC264166
Intermediate Similarity	0.7451	NPC274291
Intermediate Similarity	0.7451	NPC47059
Intermediate Similarity	0.7451	NPC118832
Intermediate Similarity	0.7451	NPC165349
Intermediate Similarity	0.7451	NPC329708
Intermediate Similarity	0.7449	NPC183805
Intermediate Similarity	0.7449	NPC128751
Intermediate Similarity	0.7448	NPC478032
Intermediate Similarity	0.7442	NPC214980
Intermediate Similarity	0.7435	NPC283152
Intermediate Similarity	0.7427	NPC477111
Intermediate Similarity	0.7424	NPC141915
Intermediate Similarity	0.7424	NPC114335
Intermediate Similarity	0.7424	NPC280964
Intermediate Similarity	0.7401	NPC60553
Intermediate Similarity	0.7396	NPC133261
Intermediate Similarity	0.7394	NPC44161
Intermediate Similarity	0.7391	NPC476116
Intermediate Similarity	0.7383	NPC280272
Intermediate Similarity	0.7382	NPC472122
Intermediate Similarity	0.7382	NPC24594
Intermediate Similarity	0.7371	NPC19679
Intermediate Similarity	0.7366	NPC137929
Intermediate Similarity	0.7366	NPC164374
Intermediate Similarity	0.7358	NPC187827
Intermediate Similarity	0.7358	NPC472105
Intermediate Similarity	0.7356	NPC475422
Intermediate Similarity	0.7346	NPC477110
Intermediate Similarity	0.7343	NPC470931
Intermediate Similarity	0.733	NPC475841
Intermediate Similarity	0.733	NPC474145
Intermediate Similarity	0.7326	NPC97367
Intermediate Similarity	0.7318	NPC96584
Intermediate Similarity	0.7318	NPC255800
Intermediate Similarity	0.731	NPC254762
Intermediate Similarity	0.7287	NPC471178
Intermediate Similarity	0.7286	NPC202605
Intermediate Similarity	0.7286	NPC112206
Intermediate Similarity	0.7277	NPC474188
Intermediate Similarity	0.7273	NPC246700
Intermediate Similarity	0.7273	NPC124542
Intermediate Similarity	0.7273	NPC59779
Intermediate Similarity	0.7273	NPC471177
Intermediate Similarity	0.726	NPC87755
Intermediate Similarity	0.726	NPC475910
Intermediate Similarity	0.7254	NPC326575
Intermediate Similarity	0.7251	NPC478074
Intermediate Similarity	0.7251	NPC471080
Intermediate Similarity	0.7251	NPC469592
Intermediate Similarity	0.7246	NPC477113
Intermediate Similarity	0.7245	NPC320394
Intermediate Similarity	0.7232	NPC477861
Intermediate Similarity	0.7219	NPC81229
Intermediate Similarity	0.7219	NPC255229
Intermediate Similarity	0.7214	NPC45850
Intermediate Similarity	0.7202	NPC288943
Intermediate Similarity	0.7202	NPC200888
Intermediate Similarity	0.7202	NPC2497
Intermediate Similarity	0.7196	NPC469594
Intermediate Similarity	0.7194	NPC472109
Intermediate Similarity	0.7194	NPC472110
Intermediate Similarity	0.7194	NPC472108
Intermediate Similarity	0.7194	NPC139291
Intermediate Similarity	0.7192	NPC153042
Intermediate Similarity	0.719	NPC290689
Intermediate Similarity	0.7188	NPC472123
Intermediate Similarity	0.7174	NPC153769
Intermediate Similarity	0.7172	NPC314573
Intermediate Similarity	0.7169	NPC6215
Intermediate Similarity	0.7156	NPC473449
Intermediate Similarity	0.715	NPC304926
Intermediate Similarity	0.715	NPC95783
Intermediate Similarity	0.715	NPC469440
Intermediate Similarity	0.715	NPC3715
Intermediate Similarity	0.715	NPC476041
Intermediate Similarity	0.7149	NPC201508
Intermediate Similarity	0.7143	NPC161292
Intermediate Similarity	0.7143	NPC472193
Intermediate Similarity	0.7136	NPC66083
Intermediate Similarity	0.7129	NPC329541
Intermediate Similarity	0.7129	NPC473178
Intermediate Similarity	0.7124	NPC81175
Intermediate Similarity	0.7122	NPC4071
Intermediate Similarity	0.7122	NPC476582
Intermediate Similarity	0.7122	NPC476578
Intermediate Similarity	0.7121	NPC42591
Intermediate Similarity	0.712	NPC317430
Intermediate Similarity	0.7116	NPC204446
Intermediate Similarity	0.7115	NPC16452
Intermediate Similarity	0.7115	NPC476581
Intermediate Similarity	0.7115	NPC475070
Intermediate Similarity	0.7115	NPC36229
Intermediate Similarity	0.7112	NPC26850
Intermediate Similarity	0.7109	NPC5145
Intermediate Similarity	0.7109	NPC126066
Intermediate Similarity	0.7107	NPC472444
Intermediate Similarity	0.7103	NPC74969
Intermediate Similarity	0.7103	NPC469928
Intermediate Similarity	0.7089	NPC317752
Intermediate Similarity	0.7087	NPC11017
Intermediate Similarity	0.7087	NPC329793
Intermediate Similarity	0.7085	NPC194040
Intermediate Similarity	0.7075	NPC208284
Intermediate Similarity	0.7072	NPC476451
Intermediate Similarity	0.7071	NPC472294
Intermediate Similarity	0.7071	NPC190007
Intermediate Similarity	0.7071	NPC62069
Intermediate Similarity	0.707	NPC314552
Intermediate Similarity	0.7065	NPC469501
Intermediate Similarity	0.7065	NPC469470
Intermediate Similarity	0.7064	NPC118121
Intermediate Similarity	0.7056	NPC237740
Intermediate Similarity	0.7053	NPC473057
Intermediate Similarity	0.7051	NPC132642
Intermediate Similarity	0.705	NPC473177
Intermediate Similarity	0.7048	NPC53344
Intermediate Similarity	0.7048	NPC193777
Intermediate Similarity	0.7045	NPC24370
Intermediate Similarity	0.7045	NPC319232
Intermediate Similarity	0.7043	NPC471891
Intermediate Similarity	0.7042	NPC294620
Intermediate Similarity	0.7042	NPC318299
Intermediate Similarity	0.7041	NPC472443
Intermediate Similarity	0.7041	NPC88363
Intermediate Similarity	0.7037	NPC173080
Intermediate Similarity	0.7035	NPC94943
Intermediate Similarity	0.7026	NPC56618
Intermediate Similarity	0.7023	NPC251936
Intermediate Similarity	0.7023	NPC330009
Intermediate Similarity	0.7022	NPC295228
Intermediate Similarity	0.702	NPC472104
Intermediate Similarity	0.7018	NPC477067
Intermediate Similarity	0.7018	NPC478082
Intermediate Similarity	0.7014	NPC18348
Intermediate Similarity	0.7014	NPC304307
Intermediate Similarity	0.7014	NPC118559
Intermediate Similarity	0.7014	NPC34580
Intermediate Similarity	0.7014	NPC124920
Intermediate Similarity	0.7009	NPC478080
Intermediate Similarity	0.7009	NPC149471
Intermediate Similarity	0.7009	NPC151781
Intermediate Similarity	0.7009	NPC316181
Intermediate Similarity	0.7009	NPC74562
Intermediate Similarity	0.7009	NPC271215
Intermediate Similarity	0.7005	NPC213530
Intermediate Similarity	0.7005	NPC329747
Intermediate Similarity	0.7005	NPC193267
Intermediate Similarity	0.7	NPC469734
Intermediate Similarity	0.7	NPC317373
Remote Similarity	0.6996	NPC477531
Remote Similarity	0.6995	NPC280548
Remote Similarity	0.6995	NPC133140
Remote Similarity	0.6995	NPC195268
Remote Similarity	0.6986	NPC122463
Remote Similarity	0.6982	NPC252251
Remote Similarity	0.6982	NPC314954
Remote Similarity	0.6982	NPC100547
Remote Similarity	0.6982	NPC476997
Remote Similarity	0.6979	NPC98187
Remote Similarity	0.6976	NPC205403
Remote Similarity	0.6974	NPC329688
Remote Similarity	0.6974	NPC477066
Remote Similarity	0.6974	NPC189812
Remote Similarity	0.6973	NPC288445
Remote Similarity	0.6971	NPC31930
Remote Similarity	0.697	NPC17437
Remote Similarity	0.697	NPC477891
Remote Similarity	0.6968	NPC132631
Remote Similarity	0.6968	NPC202503
Remote Similarity	0.6968	NPC103687
Remote Similarity	0.6963	NPC48353

Drug Structure

NPD7889 OpenBabel08211712032D 44 48 0 0 0 0 0 0 0 0999 V2000 -6.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 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 -5.1962 -3.0000 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 -0.8660 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -6.0000 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 -4.3301 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -6.0000 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 -2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -6.5000 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 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 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 -4.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 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 -2.5981 -1.5000 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 1.7321 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -8.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 5 38 1 0 0 0 0 6 8 1 0 0 0 0 6 26 2 0 0 0 0 7 9 2 0 0 0 0 7 26 1 0 0 0 0 8 27 2 0 0 0 0 9 27 1 0 0 0 0 10 14 1 0 0 0 0 10 29 1 0 0 0 0 11 15 1 0 0 0 0 11 29 1 0 0 0 0 12 16 1 0 0 0 0 12 37 1 0 0 0 0 13 17 1 0 0 0 0 13 37 1 0 0 0 0 14 41 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 17 42 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 28 2 0 0 0 0 19 30 1 0 0 0 0 20 28 1 0 0 0 0 20 32 2 0 0 0 0 21 31 1 0 0 0 0 21 35 1 0 0 0 0 22 26 1 0 0 0 0 22 37 1 0 0 0 0 23 31 1 0 0 0 0 24 36 2 0 0 0 0 25 30 2 0 0 0 0 25 32 1 0 0 0 0 27 28 1 0 0 0 0 29 38 1 0 0 0 0 30 33 1 0 0 0 0 31 34 2 0 0 0 0 32 38 1 0 0 0 0 33 35 2 3 0 0 0 33 39 1 0 0 0 0 34 36 1 0 0 0 0 34 40 1 0 0 0 0 39 43 1 0 0 0 0 40 44 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB016694
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	66558664
ChEBI
CAS Number

Drug Properties

Molecular Weight	572.34
ALogP	0.4947
MLogP	4.32
XLogP	5.703
HDA	7
HBD	2
Rotatable Bonds	15
TPSA	90.65
RO5 Violation	1