NPASS drugs

Drug Information

Drug ID:	NPD7586
Drug Name:
Molecular Formula:	C31H36N4O2
Canonical SMILES:	Oc1c(CN2CCCCC2)cc(c2c1nccc2)Cc1cc(CN2CCCCC2)c(=O)c2c1cc[nH]c2
Standard InCHI:	InChI=1S/C31H36N4O2/c36-30-24(20-34-12-3-1-4-13-34)17-22(26-9-11-32-19-28(26)30)16-23-18-25(21-35-14-5-2-6-15-35)31(37)29-27(23)8-7-10-33-29/h7-11,17-19,32,37H,1-6,12-16,20-21H2
Standard InCHIKey:	VDZQVHXDGUXCCT-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7586

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	419
0.1-0.2	2145
0.2-0.3	9840
0.3-0.4	6709
0.4-0.5	8537
0.5-0.6	1851
0.6-0.7	1297
0.7-0.8	91
0.8-0.85	1
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	0.8018	NPC469727
Intermediate Similarity	0.7845	NPC208522
Intermediate Similarity	0.7814	NPC477111
Intermediate Similarity	0.7804	NPC477113
Intermediate Similarity	0.7753	NPC477112
Intermediate Similarity	0.7731	NPC18348
Intermediate Similarity	0.7719	NPC49547
Intermediate Similarity	0.7647	NPC477110
Intermediate Similarity	0.76	NPC473764
Intermediate Similarity	0.76	NPC314940
Intermediate Similarity	0.7582	NPC132385
Intermediate Similarity	0.7544	NPC74575
Intermediate Similarity	0.7532	NPC473312
Intermediate Similarity	0.7447	NPC477861
Intermediate Similarity	0.7446	NPC476451
Intermediate Similarity	0.7424	NPC470018
Intermediate Similarity	0.7411	NPC476161
Intermediate Similarity	0.7395	NPC192315
Intermediate Similarity	0.7389	NPC252590
Intermediate Similarity	0.7361	NPC476167
Intermediate Similarity	0.7353	NPC142385
Intermediate Similarity	0.7349	NPC90229
Intermediate Similarity	0.7339	NPC470678
Intermediate Similarity	0.733	NPC476157
Intermediate Similarity	0.7303	NPC270515
Intermediate Similarity	0.7289	NPC237740
Intermediate Similarity	0.7282	NPC203754
Intermediate Similarity	0.7282	NPC150048
Intermediate Similarity	0.7265	NPC309845
Intermediate Similarity	0.7246	NPC477549
Intermediate Similarity	0.7243	NPC99666
Intermediate Similarity	0.7238	NPC72905
Intermediate Similarity	0.7227	NPC53144
Intermediate Similarity	0.7225	NPC293151
Intermediate Similarity	0.7198	NPC214980
Intermediate Similarity	0.7195	NPC165349
Intermediate Similarity	0.7195	NPC329708
Intermediate Similarity	0.7195	NPC118832
Intermediate Similarity	0.7195	NPC47059
Intermediate Similarity	0.7195	NPC274291
Intermediate Similarity	0.7195	NPC264166
Intermediate Similarity	0.7193	NPC173080
Intermediate Similarity	0.7192	NPC471178
Intermediate Similarity	0.7189	NPC78767
Intermediate Similarity	0.7189	NPC473814
Intermediate Similarity	0.7188	NPC470020
Intermediate Similarity	0.7185	NPC41679
Intermediate Similarity	0.7182	NPC211813
Intermediate Similarity	0.7178	NPC59779
Intermediate Similarity	0.7178	NPC471177
Intermediate Similarity	0.7178	NPC124542
Intermediate Similarity	0.7176	NPC93390
Intermediate Similarity	0.7172	NPC137353
Intermediate Similarity	0.7155	NPC41501
Intermediate Similarity	0.715	NPC3715
Intermediate Similarity	0.7149	NPC27041
Intermediate Similarity	0.7149	NPC200836
Intermediate Similarity	0.7149	NPC469734
Intermediate Similarity	0.7143	NPC470022
Intermediate Similarity	0.7124	NPC103687
Intermediate Similarity	0.7124	NPC132631
Intermediate Similarity	0.7119	NPC471891
Intermediate Similarity	0.7117	NPC470500
Intermediate Similarity	0.711	NPC74153
Intermediate Similarity	0.711	NPC156704
Intermediate Similarity	0.7105	NPC183407
Intermediate Similarity	0.7094	NPC6215
Intermediate Similarity	0.7094	NPC470126
Intermediate Similarity	0.7093	NPC162530
Intermediate Similarity	0.7089	NPC171171
Intermediate Similarity	0.7083	NPC324149
Intermediate Similarity	0.7074	NPC304926
Intermediate Similarity	0.7074	NPC476041
Intermediate Similarity	0.7069	NPC216612
Intermediate Similarity	0.7056	NPC46580
Intermediate Similarity	0.7051	NPC329541
Intermediate Similarity	0.7051	NPC473821
Intermediate Similarity	0.7048	NPC112206
Intermediate Similarity	0.7048	NPC202605
Intermediate Similarity	0.7042	NPC314002
Intermediate Similarity	0.7039	NPC167908
Intermediate Similarity	0.7039	NPC51388
Intermediate Similarity	0.7039	NPC322482
Intermediate Similarity	0.7035	NPC85273
Intermediate Similarity	0.7035	NPC5145
Intermediate Similarity	0.7029	NPC470017
Intermediate Similarity	0.7028	NPC220765
Intermediate Similarity	0.7028	NPC475746
Intermediate Similarity	0.7014	NPC478032
Intermediate Similarity	0.7014	NPC315491
Intermediate Similarity	0.7014	NPC45459
Intermediate Similarity	0.7014	NPC249040
Remote Similarity	0.6996	NPC162748
Remote Similarity	0.6995	NPC204717
Remote Similarity	0.6995	NPC467063
Remote Similarity	0.6992	NPC253580
Remote Similarity	0.6991	NPC476116
Remote Similarity	0.6991	NPC144381
Remote Similarity	0.6991	NPC469497
Remote Similarity	0.6991	NPC106833
Remote Similarity	0.6986	NPC242209
Remote Similarity	0.6983	NPC276657
Remote Similarity	0.698	NPC218388
Remote Similarity	0.6979	NPC319232
Remote Similarity	0.6979	NPC24370
Remote Similarity	0.6978	NPC183777
Remote Similarity	0.6974	NPC219087
Remote Similarity	0.6967	NPC232340
Remote Similarity	0.6964	NPC472259
Remote Similarity	0.6962	NPC326363
Remote Similarity	0.6958	NPC295228
Remote Similarity	0.6957	NPC44161
Remote Similarity	0.6951	NPC328318
Remote Similarity	0.6951	NPC328596
Remote Similarity	0.6947	NPC171787
Remote Similarity	0.6946	NPC329631
Remote Similarity	0.6944	NPC128751
Remote Similarity	0.6941	NPC146724
Remote Similarity	0.6933	NPC474701
Remote Similarity	0.6933	NPC175602
Remote Similarity	0.6923	NPC212213
Remote Similarity	0.6923	NPC26543
Remote Similarity	0.692	NPC475774
Remote Similarity	0.6916	NPC61038
Remote Similarity	0.6907	NPC202503
Remote Similarity	0.6904	NPC207686
Remote Similarity	0.6903	NPC283117
Remote Similarity	0.6895	NPC230403
Remote Similarity	0.6895	NPC45850
Remote Similarity	0.6889	NPC476581
Remote Similarity	0.6889	NPC475070
Remote Similarity	0.6889	NPC16452
Remote Similarity	0.6889	NPC36229
Remote Similarity	0.6883	NPC8022
Remote Similarity	0.6883	NPC470799
Remote Similarity	0.6878	NPC153042
Remote Similarity	0.6878	NPC77555
Remote Similarity	0.6878	NPC473185
Remote Similarity	0.6872	NPC287208
Remote Similarity	0.6867	NPC17565
Remote Similarity	0.6866	NPC32771
Remote Similarity	0.6864	NPC276517
Remote Similarity	0.6861	NPC213308
Remote Similarity	0.6858	NPC317373
Remote Similarity	0.6856	NPC208284
Remote Similarity	0.6853	NPC314552
Remote Similarity	0.6852	NPC314573
Remote Similarity	0.6851	NPC118121
Remote Similarity	0.6851	NPC280272
Remote Similarity	0.6851	NPC210434
Remote Similarity	0.6849	NPC246381
Remote Similarity	0.6849	NPC47190
Remote Similarity	0.6847	NPC265576
Remote Similarity	0.6846	NPC182222
Remote Similarity	0.6846	NPC325976
Remote Similarity	0.684	NPC184964
Remote Similarity	0.6835	NPC95783
Remote Similarity	0.6824	NPC477609
Remote Similarity	0.6824	NPC264285
Remote Similarity	0.6822	NPC65277
Remote Similarity	0.6814	NPC327592
Remote Similarity	0.6809	NPC473317
Remote Similarity	0.6808	NPC42979
Remote Similarity	0.6805	NPC323752
Remote Similarity	0.6802	NPC224928
Remote Similarity	0.6797	NPC207866
Remote Similarity	0.6795	NPC74360
Remote Similarity	0.6792	NPC224764
Remote Similarity	0.679	NPC472061
Remote Similarity	0.6789	NPC246700
Remote Similarity	0.6789	NPC183805
Remote Similarity	0.6786	NPC53534
Remote Similarity	0.6783	NPC117980
Remote Similarity	0.6783	NPC9894
Remote Similarity	0.6783	NPC294375
Remote Similarity	0.6781	NPC473513
Remote Similarity	0.6777	NPC259545
Remote Similarity	0.6777	NPC313791
Remote Similarity	0.6776	NPC81175
Remote Similarity	0.6776	NPC210296
Remote Similarity	0.6773	NPC216550
Remote Similarity	0.6773	NPC56170
Remote Similarity	0.6771	NPC474916
Remote Similarity	0.6771	NPC239954
Remote Similarity	0.677	NPC476138
Remote Similarity	0.677	NPC245816
Remote Similarity	0.677	NPC98715
Remote Similarity	0.6769	NPC209769
Remote Similarity	0.6763	NPC279189
Remote Similarity	0.6763	NPC200553
Remote Similarity	0.6763	NPC477516
Remote Similarity	0.6761	NPC96890
Remote Similarity	0.6757	NPC11445
Remote Similarity	0.6756	NPC31930
Remote Similarity	0.6756	NPC300183
Remote Similarity	0.6754	NPC193238
Remote Similarity	0.6753	NPC110182
Remote Similarity	0.6753	NPC473180
Remote Similarity	0.6752	NPC100079
Remote Similarity	0.6752	NPC23614

Drug Structure

NPD7586 OpenBabel08211712022D 39 44 0 0 0 0 0 0 0 0999 V2000 -6.0622 -4.5000 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 -5.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 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 -1.7321 -1.0000 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 0.5000 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 -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 2.5981 -1.5000 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 -2.5981 -4.5000 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 0.0000 -6.0000 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 1.7321 -3.0000 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 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -5.5000 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 -0.8660 -4.5000 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 -0.8660 -5.5000 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 -1.7321 -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 0.8660 -5.5000 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 -4.3301 -5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 27 1 0 0 0 0 9 11 2 0 0 0 0 9 26 1 0 0 0 0 10 33 2 0 0 0 0 11 32 1 0 0 0 0 12 34 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 35 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 17 22 1 0 0 0 0 17 24 2 0 0 0 0 18 23 2 0 0 0 0 18 25 1 0 0 0 0 19 28 2 0 0 0 0 19 32 1 0 0 0 0 20 24 1 0 0 0 0 20 34 1 0 0 0 0 21 25 1 0 0 0 0 21 35 1 0 0 0 0 22 26 2 0 0 0 0 23 27 1 0 0 0 0 24 30 1 0 0 0 0 25 31 2 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 33 1 0 0 0 0 30 36 2 0 0 0 0 31 37 1 0 0 0 0 32 38 1 0 0 0 0 37 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC004158
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	44317248
ChEBI
CAS Number

Drug Properties

Molecular Weight	496.28
ALogP	-2.2735
MLogP	4.21
XLogP	3.473
HDA	5
HBD	2
Rotatable Bonds	7
TPSA	68.7
RO5 Violation	0