NPASS drugs

Drug Information

Drug ID:	NPD6491
Drug Name:
Molecular Formula:	C26H25N3O2
Canonical SMILES:	CCc1ccc(cc1)OCc1ccccc1C(=Nc1ccc2c(c1)c(N)cc(n2)C)O
Standard InCHI:	InChI=1S/C26H25N3O2/c1-3-18-8-11-21(12-9-18)31-16-19-6-4-5-7-22(19)26(30)29-20-10-13-25-23(15-20)24(27)14-17(2)28-25/h4-15H,3,16H2,1-2H3,(H2,27,28)(H,29,30)
Standard InCHIKey:	VTGBZWHPJFMTKS-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6491

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	310
0.1-0.2	1758
0.2-0.3	10044
0.3-0.4	2614
0.4-0.5	10958
0.5-0.6	3905
0.6-0.7	1082
0.7-0.8	216
0.8-0.85	3
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	0.8132	NPC283152
Intermediate Similarity	0.8114	NPC26850
Intermediate Similarity	0.8022	NPC312872
Intermediate Similarity	0.7959	NPC223427
Intermediate Similarity	0.7943	NPC26872
Intermediate Similarity	0.7906	NPC114335
Intermediate Similarity	0.7906	NPC280964
Intermediate Similarity	0.7906	NPC141915
Intermediate Similarity	0.788	NPC288943
Intermediate Similarity	0.7879	NPC476106
Intermediate Similarity	0.7822	NPC48353
Intermediate Similarity	0.7817	NPC291535
Intermediate Similarity	0.7817	NPC475112
Intermediate Similarity	0.7817	NPC475085
Intermediate Similarity	0.781	NPC252251
Intermediate Similarity	0.78	NPC470931
Intermediate Similarity	0.7789	NPC66083
Intermediate Similarity	0.775	NPC193777
Intermediate Similarity	0.7744	NPC70956
Intermediate Similarity	0.7744	NPC243834
Intermediate Similarity	0.7736	NPC477531
Intermediate Similarity	0.7725	NPC62069
Intermediate Similarity	0.7723	NPC199667
Intermediate Similarity	0.7704	NPC72211
Intermediate Similarity	0.7692	NPC477532
Intermediate Similarity	0.7689	NPC209174
Intermediate Similarity	0.768	NPC177404
Intermediate Similarity	0.7677	NPC267423
Intermediate Similarity	0.7673	NPC201697
Intermediate Similarity	0.7673	NPC473181
Intermediate Similarity	0.7644	NPC204385
Intermediate Similarity	0.7624	NPC475910
Intermediate Similarity	0.7619	NPC206201
Intermediate Similarity	0.7602	NPC70259
Intermediate Similarity	0.76	NPC469440
Intermediate Similarity	0.7577	NPC469390
Intermediate Similarity	0.7562	NPC164374
Intermediate Similarity	0.7562	NPC285558
Intermediate Similarity	0.7562	NPC137929
Intermediate Similarity	0.7552	NPC61350
Intermediate Similarity	0.7551	NPC205934
Intermediate Similarity	0.7551	NPC43787
Intermediate Similarity	0.7541	NPC118511
Intermediate Similarity	0.7538	NPC329747
Intermediate Similarity	0.7538	NPC11017
Intermediate Similarity	0.7512	NPC162484
Intermediate Similarity	0.75	NPC42591
Intermediate Similarity	0.75	NPC79293
Intermediate Similarity	0.75	NPC279401
Intermediate Similarity	0.7488	NPC280272
Intermediate Similarity	0.7487	NPC128823
Intermediate Similarity	0.7476	NPC473180
Intermediate Similarity	0.7448	NPC84478
Intermediate Similarity	0.7446	NPC159319
Intermediate Similarity	0.744	NPC469592
Intermediate Similarity	0.744	NPC471080
Intermediate Similarity	0.7429	NPC473179
Intermediate Similarity	0.7429	NPC213530
Intermediate Similarity	0.7429	NPC193267
Intermediate Similarity	0.7427	NPC208284
Intermediate Similarity	0.7413	NPC470586
Intermediate Similarity	0.7413	NPC476044
Intermediate Similarity	0.74	NPC287437
Intermediate Similarity	0.7393	NPC132642
Intermediate Similarity	0.7391	NPC47298
Intermediate Similarity	0.7391	NPC315214
Intermediate Similarity	0.7389	NPC47059
Intermediate Similarity	0.7389	NPC329708
Intermediate Similarity	0.7389	NPC274291
Intermediate Similarity	0.7389	NPC264166
Intermediate Similarity	0.7389	NPC118832
Intermediate Similarity	0.7389	NPC165349
Intermediate Similarity	0.738	NPC126481
Intermediate Similarity	0.7379	NPC290689
Intermediate Similarity	0.7376	NPC199277
Intermediate Similarity	0.7376	NPC135887
Intermediate Similarity	0.736	NPC195268
Intermediate Similarity	0.736	NPC133140
Intermediate Similarity	0.7356	NPC478074
Intermediate Similarity	0.7353	NPC472111
Intermediate Similarity	0.7351	NPC32028
Intermediate Similarity	0.7344	NPC144114
Intermediate Similarity	0.7339	NPC473182
Intermediate Similarity	0.733	NPC60553
Intermediate Similarity	0.733	NPC469589
Intermediate Similarity	0.7313	NPC476582
Intermediate Similarity	0.7313	NPC4071
Intermediate Similarity	0.7313	NPC476578
Intermediate Similarity	0.7311	NPC477533
Intermediate Similarity	0.7308	NPC202605
Intermediate Similarity	0.7308	NPC112206
Intermediate Similarity	0.7306	NPC176127
Intermediate Similarity	0.7302	NPC202503
Intermediate Similarity	0.73	NPC153042
Intermediate Similarity	0.7299	NPC469594
Intermediate Similarity	0.7299	NPC204446
Intermediate Similarity	0.7299	NPC173080
Intermediate Similarity	0.7296	NPC128751
Intermediate Similarity	0.7296	NPC246700
Intermediate Similarity	0.7296	NPC110741
Intermediate Similarity	0.7295	NPC167860
Intermediate Similarity	0.7295	NPC123976
Intermediate Similarity	0.7286	NPC131017
Intermediate Similarity	0.7282	NPC314573
Intermediate Similarity	0.7277	NPC329793
Intermediate Similarity	0.7273	NPC266931
Intermediate Similarity	0.7273	NPC324149
Intermediate Similarity	0.7273	NPC162530
Intermediate Similarity	0.7268	NPC304183
Intermediate Similarity	0.7268	NPC323345
Intermediate Similarity	0.7268	NPC470164
Intermediate Similarity	0.7259	NPC106833
Intermediate Similarity	0.7259	NPC469497
Intermediate Similarity	0.7246	NPC209769
Intermediate Similarity	0.7236	NPC307963
Intermediate Similarity	0.7235	NPC476997
Intermediate Similarity	0.7234	NPC44161
Intermediate Similarity	0.7231	NPC94943
Intermediate Similarity	0.7228	NPC18487
Intermediate Similarity	0.722	NPC16452
Intermediate Similarity	0.722	NPC476581
Intermediate Similarity	0.722	NPC36229
Intermediate Similarity	0.7212	NPC470020
Intermediate Similarity	0.7212	NPC188420
Intermediate Similarity	0.7211	NPC259545
Intermediate Similarity	0.7208	NPC242928
Intermediate Similarity	0.7202	NPC222592
Intermediate Similarity	0.7202	NPC476996
Intermediate Similarity	0.7202	NPC478032
Intermediate Similarity	0.7202	NPC476998
Intermediate Similarity	0.7202	NPC168486
Intermediate Similarity	0.72	NPC208522
Intermediate Similarity	0.7195	NPC295228
Intermediate Similarity	0.7194	NPC194040
Intermediate Similarity	0.7192	NPC234197
Intermediate Similarity	0.719	NPC271215
Intermediate Similarity	0.719	NPC149471
Intermediate Similarity	0.7189	NPC473185
Intermediate Similarity	0.7182	NPC288445
Intermediate Similarity	0.7179	NPC190007
Intermediate Similarity	0.7176	NPC473449
Intermediate Similarity	0.7171	NPC475774
Intermediate Similarity	0.7165	NPC118776
Intermediate Similarity	0.7164	NPC473053
Intermediate Similarity	0.7164	NPC251090
Intermediate Similarity	0.7163	NPC118121
Intermediate Similarity	0.7162	NPC6786
Intermediate Similarity	0.7157	NPC232727
Intermediate Similarity	0.7156	NPC476994
Intermediate Similarity	0.715	NPC232340
Intermediate Similarity	0.715	NPC472168
Intermediate Similarity	0.715	NPC72980
Intermediate Similarity	0.7143	NPC473189
Intermediate Similarity	0.7143	NPC200888
Intermediate Similarity	0.7143	NPC32200
Intermediate Similarity	0.7143	NPC94157
Intermediate Similarity	0.7143	NPC470018
Intermediate Similarity	0.7136	NPC470500
Intermediate Similarity	0.7136	NPC470930
Intermediate Similarity	0.7135	NPC56618
Intermediate Similarity	0.7135	NPC473432
Intermediate Similarity	0.7129	NPC471304
Intermediate Similarity	0.7128	NPC212535
Intermediate Similarity	0.712	NPC474409
Intermediate Similarity	0.7117	NPC473187
Intermediate Similarity	0.7116	NPC280799
Intermediate Similarity	0.7115	NPC477111
Intermediate Similarity	0.711	NPC74575
Intermediate Similarity	0.7108	NPC249040
Intermediate Similarity	0.7108	NPC315957
Intermediate Similarity	0.7105	NPC477888
Intermediate Similarity	0.7104	NPC255800
Intermediate Similarity	0.7104	NPC96584
Intermediate Similarity	0.71	NPC99666
Intermediate Similarity	0.7098	NPC41501
Intermediate Similarity	0.7095	NPC87413
Intermediate Similarity	0.7091	NPC201508
Intermediate Similarity	0.7091	NPC474688
Intermediate Similarity	0.7085	NPC76748
Intermediate Similarity	0.7083	NPC122463
Intermediate Similarity	0.7079	NPC205403
Intermediate Similarity	0.7078	NPC274640
Intermediate Similarity	0.7077	NPC474798
Intermediate Similarity	0.7075	NPC235076
Intermediate Similarity	0.7073	NPC31930
Intermediate Similarity	0.707	NPC225279
Intermediate Similarity	0.707	NPC150239
Intermediate Similarity	0.7067	NPC475844
Intermediate Similarity	0.7067	NPC313189
Intermediate Similarity	0.7065	NPC329541
Intermediate Similarity	0.7065	NPC475190
Intermediate Similarity	0.7062	NPC264176
Intermediate Similarity	0.7062	NPC88363
Intermediate Similarity	0.7062	NPC251160
Intermediate Similarity	0.7059	NPC49547
Intermediate Similarity	0.7056	NPC23614
Intermediate Similarity	0.7056	NPC100079
Intermediate Similarity	0.7056	NPC476319
Intermediate Similarity	0.7056	NPC473041
Intermediate Similarity	0.7056	NPC473822

Drug Structure

NPD6491 OpenBabel08211710072D 34 37 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 -0.8660 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 6.9282 -3.0000 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 6.9282 -2.0000 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 2.5000 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 1.7321 -2.0000 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 4.3301 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 0.8660 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 6.0622 -0.5000 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 5.1962 3.0000 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 2.5981 -1.5000 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 5.1962 -2.0000 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 0.8660 -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 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 3.4641 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 19 2 0 0 0 0 7 22 2 0 0 0 0 8 11 1 0 0 0 0 8 18 2 0 0 0 0 9 12 2 0 0 0 0 9 18 1 0 0 0 0 10 13 2 0 0 0 0 10 20 1 0 0 0 0 11 21 2 0 0 0 0 12 21 1 0 0 0 0 13 25 1 0 0 0 0 14 17 2 0 0 0 0 14 24 1 0 0 0 0 15 20 2 0 0 0 0 15 23 1 0 0 0 0 16 19 1 0 0 0 0 16 31 1 0 0 0 0 17 28 1 0 0 0 0 19 22 1 0 0 0 0 20 29 1 0 0 0 0 21 31 1 0 0 0 0 22 26 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 25 28 2 0 0 0 0 26 29 2 3 0 0 0 26 30 1 0 0 0 0 27 32 1 0 0 0 0 27 33 1 0 0 0 0 30 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000828
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5311340
ChEBI
CAS Number

Drug Properties

Molecular Weight	411.19
ALogP	-0.2276
MLogP	3.77
XLogP	7.586
HDA	4
HBD	2
Rotatable Bonds	10
TPSA	80.73
RO5 Violation	1