NPASS drugs

Drug Information

Drug ID:	NPD6741
Drug Name:
Molecular Formula:	C27H26N2O3
Canonical SMILES:	O=C(c1c(C)n2c3c1cccc3OC[C@H]2CN1CCOCC1)c1cccc2c1cccc2
Standard InCHI:	InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1
Standard InCHIKey:	HQVHOQAKMCMIIM-HXUWFJFHSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6741

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	433
0.1-0.2	1986
0.2-0.3	8991
0.3-0.4	3937
0.4-0.5	10713
0.5-0.6	3376
0.6-0.7	1212
0.7-0.8	237
0.8-0.85	4
0.85-0.9	0
0.9-0.95	0
0.95-1	1

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
High Similarity	1.0	NPC329631
Intermediate Similarity	0.8186	NPC49547
Intermediate Similarity	0.817	NPC74575
Intermediate Similarity	0.8114	NPC39370
Intermediate Similarity	0.8106	NPC473186
Intermediate Similarity	0.7991	NPC264176
Intermediate Similarity	0.7991	NPC208522
Intermediate Similarity	0.7982	NPC472099
Intermediate Similarity	0.7965	NPC470018
Intermediate Similarity	0.7909	NPC472098
Intermediate Similarity	0.7904	NPC474688
Intermediate Similarity	0.79	NPC470020
Intermediate Similarity	0.789	NPC270515
Intermediate Similarity	0.7888	NPC470022
Intermediate Similarity	0.7863	NPC148889
Intermediate Similarity	0.7857	NPC288987
Intermediate Similarity	0.7851	NPC478078
Intermediate Similarity	0.7842	NPC53534
Intermediate Similarity	0.7832	NPC216612
Intermediate Similarity	0.7743	NPC225279
Intermediate Similarity	0.7724	NPC132385
Intermediate Similarity	0.7724	NPC152620
Intermediate Similarity	0.7703	NPC187501
Intermediate Similarity	0.7696	NPC257851
Intermediate Similarity	0.7692	NPC470017
Intermediate Similarity	0.7675	NPC144452
Intermediate Similarity	0.7668	NPC94157
Intermediate Similarity	0.7642	NPC322482
Intermediate Similarity	0.7637	NPC475844
Intermediate Similarity	0.7634	NPC39500
Intermediate Similarity	0.7621	NPC208084
Intermediate Similarity	0.7619	NPC157931
Intermediate Similarity	0.7605	NPC72905
Intermediate Similarity	0.7602	NPC185197
Intermediate Similarity	0.7577	NPC131885
Intermediate Similarity	0.7557	NPC472111
Intermediate Similarity	0.7531	NPC67401
Intermediate Similarity	0.7521	NPC475253
Intermediate Similarity	0.752	NPC227824
Intermediate Similarity	0.7511	NPC471762
Intermediate Similarity	0.7511	NPC66777
Intermediate Similarity	0.7511	NPC274640
Intermediate Similarity	0.7511	NPC132642
Intermediate Similarity	0.75	NPC184408
Intermediate Similarity	0.75	NPC142385
Intermediate Similarity	0.75	NPC471304
Intermediate Similarity	0.748	NPC478083
Intermediate Similarity	0.7479	NPC101350
Intermediate Similarity	0.7467	NPC146418
Intermediate Similarity	0.7466	NPC475774
Intermediate Similarity	0.746	NPC191489
Intermediate Similarity	0.7459	NPC137353
Intermediate Similarity	0.7457	NPC21638
Intermediate Similarity	0.7454	NPC475190
Intermediate Similarity	0.7449	NPC258048
Intermediate Similarity	0.7447	NPC474701
Intermediate Similarity	0.7446	NPC210434
Intermediate Similarity	0.7437	NPC235685
Intermediate Similarity	0.7426	NPC253675
Intermediate Similarity	0.7412	NPC152768
Intermediate Similarity	0.7412	NPC148183
Intermediate Similarity	0.741	NPC315634
Intermediate Similarity	0.741	NPC100734
Intermediate Similarity	0.741	NPC88923
Intermediate Similarity	0.7406	NPC258480
Intermediate Similarity	0.7403	NPC280799
Intermediate Similarity	0.7401	NPC236668
Intermediate Similarity	0.7398	NPC244543
Intermediate Similarity	0.7388	NPC473188
Intermediate Similarity	0.7386	NPC124300
Intermediate Similarity	0.7385	NPC472116
Intermediate Similarity	0.7382	NPC473449
Intermediate Similarity	0.7382	NPC179287
Intermediate Similarity	0.7373	NPC260434
Intermediate Similarity	0.7373	NPC476999
Intermediate Similarity	0.7368	NPC146976
Intermediate Similarity	0.7366	NPC310618
Intermediate Similarity	0.7366	NPC53344
Intermediate Similarity	0.7359	NPC323969
Intermediate Similarity	0.7357	NPC26679
Intermediate Similarity	0.7357	NPC38237
Intermediate Similarity	0.7357	NPC474428
Intermediate Similarity	0.7355	NPC291609
Intermediate Similarity	0.7354	NPC470930
Intermediate Similarity	0.7348	NPC96321
Intermediate Similarity	0.7347	NPC165964
Intermediate Similarity	0.7347	NPC26543
Intermediate Similarity	0.7345	NPC199667
Intermediate Similarity	0.7342	NPC469554
Intermediate Similarity	0.7339	NPC205372
Intermediate Similarity	0.7339	NPC122436
Intermediate Similarity	0.7339	NPC318068
Intermediate Similarity	0.7336	NPC161801
Intermediate Similarity	0.7336	NPC66210
Intermediate Similarity	0.7333	NPC287208
Intermediate Similarity	0.7331	NPC278525
Intermediate Similarity	0.7331	NPC24019
Intermediate Similarity	0.733	NPC11017
Intermediate Similarity	0.7325	NPC476287
Intermediate Similarity	0.7321	NPC45190
Intermediate Similarity	0.7319	NPC140296
Intermediate Similarity	0.7319	NPC473185
Intermediate Similarity	0.7311	NPC22481
Intermediate Similarity	0.7311	NPC474798
Intermediate Similarity	0.7301	NPC473181
Intermediate Similarity	0.7301	NPC469589
Intermediate Similarity	0.7288	NPC476997
Intermediate Similarity	0.7288	NPC314954
Intermediate Similarity	0.7281	NPC473180
Intermediate Similarity	0.728	NPC129897
Intermediate Similarity	0.7269	NPC196718
Intermediate Similarity	0.7265	NPC295898
Intermediate Similarity	0.7265	NPC51388
Intermediate Similarity	0.7262	NPC230683
Intermediate Similarity	0.7258	NPC329982
Intermediate Similarity	0.7257	NPC470931
Intermediate Similarity	0.7257	NPC82548
Intermediate Similarity	0.7257	NPC476998
Intermediate Similarity	0.7257	NPC476996
Intermediate Similarity	0.7253	NPC198503
Intermediate Similarity	0.725	NPC108342
Intermediate Similarity	0.725	NPC477549
Intermediate Similarity	0.7249	NPC324361
Intermediate Similarity	0.7244	NPC300156
Intermediate Similarity	0.7238	NPC141053
Intermediate Similarity	0.7232	NPC245816
Intermediate Similarity	0.7232	NPC476138
Intermediate Similarity	0.7229	NPC305984
Intermediate Similarity	0.7227	NPC245916
Intermediate Similarity	0.7225	NPC185782
Intermediate Similarity	0.722	NPC472061
Intermediate Similarity	0.722	NPC189903
Intermediate Similarity	0.722	NPC182907
Intermediate Similarity	0.7217	NPC118228
Intermediate Similarity	0.7215	NPC476994
Intermediate Similarity	0.7215	NPC311906
Intermediate Similarity	0.7213	NPC75179
Intermediate Similarity	0.7212	NPC249583
Intermediate Similarity	0.7211	NPC284685
Intermediate Similarity	0.7202	NPC477066
Intermediate Similarity	0.7198	NPC473041
Intermediate Similarity	0.7197	NPC101543
Intermediate Similarity	0.7197	NPC102593
Intermediate Similarity	0.7197	NPC474192
Intermediate Similarity	0.7197	NPC475720
Intermediate Similarity	0.7193	NPC290689
Intermediate Similarity	0.7191	NPC94842
Intermediate Similarity	0.7189	NPC242928
Intermediate Similarity	0.7174	NPC232225
Intermediate Similarity	0.7172	NPC478081
Intermediate Similarity	0.716	NPC303374
Intermediate Similarity	0.716	NPC41501
Intermediate Similarity	0.7155	NPC477112
Intermediate Similarity	0.7155	NPC293151
Intermediate Similarity	0.7149	NPC476995
Intermediate Similarity	0.7149	NPC174758
Intermediate Similarity	0.7143	NPC194740
Intermediate Similarity	0.7143	NPC16066
Intermediate Similarity	0.7137	NPC34770
Intermediate Similarity	0.7137	NPC193238
Intermediate Similarity	0.7137	NPC90875
Intermediate Similarity	0.7137	NPC469439
Intermediate Similarity	0.7137	NPC4687
Intermediate Similarity	0.7136	NPC230403
Intermediate Similarity	0.713	NPC128823
Intermediate Similarity	0.7126	NPC218388
Intermediate Similarity	0.7125	NPC233334
Intermediate Similarity	0.7119	NPC314633
Intermediate Similarity	0.7119	NPC166722
Intermediate Similarity	0.7118	NPC269367
Intermediate Similarity	0.7118	NPC124086
Intermediate Similarity	0.7108	NPC133609
Intermediate Similarity	0.7107	NPC473187
Intermediate Similarity	0.7102	NPC477067
Intermediate Similarity	0.7102	NPC166712
Intermediate Similarity	0.7102	NPC478082
Intermediate Similarity	0.71	NPC271215
Intermediate Similarity	0.71	NPC149471
Intermediate Similarity	0.7098	NPC329793
Intermediate Similarity	0.7097	NPC63971
Intermediate Similarity	0.7097	NPC91868
Intermediate Similarity	0.7095	NPC473105
Intermediate Similarity	0.7094	NPC473179
Intermediate Similarity	0.7092	NPC478045
Intermediate Similarity	0.7087	NPC220337
Intermediate Similarity	0.7082	NPC246658
Intermediate Similarity	0.7078	NPC472112
Intermediate Similarity	0.7078	NPC473183
Intermediate Similarity	0.7078	NPC6786
Intermediate Similarity	0.7076	NPC280272
Intermediate Similarity	0.7074	NPC209769
Intermediate Similarity	0.7074	NPC174672
Intermediate Similarity	0.7068	NPC203373
Intermediate Similarity	0.7067	NPC118511
Intermediate Similarity	0.7067	NPC470586
Intermediate Similarity	0.7067	NPC31930
Intermediate Similarity	0.7066	NPC182222
Intermediate Similarity	0.7066	NPC473184
Intermediate Similarity	0.7061	NPC283117
Intermediate Similarity	0.7061	NPC210296

Drug Structure

NPD6741 OpenBabel08211710072D 32 37 0 0 1 0 0 0 0 0999 V2000 -0.2698 -1.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9934 -1.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1591 -2.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3530 0.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0504 2.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0005 -1.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1803 0.4246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3317 -1.9678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5186 0.4368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2919 1.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1253 2.2756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4395 -1.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7777 -1.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4395 -2.8164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7777 -2.8164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6086 -0.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1666 1.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2415 -0.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1732 -0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9252 0.2554 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3388 -1.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5115 -0.5226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6084 0.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4421 1.6023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8498 -0.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6835 0.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6771 -0.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6086 -1.3773 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 2.6700 -1.9555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6086 -3.2961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4830 1.8574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 3 2 0 0 0 0 2 6 1 0 0 0 0 3 8 1 0 0 0 0 4 7 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 19 2 0 0 0 0 7 19 1 0 0 0 0 8 21 2 0 0 0 0 9 22 2 0 0 0 0 10 23 1 0 0 0 0 11 24 2 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 13 15 1 0 0 0 0 13 28 1 0 0 0 0 14 31 1 0 0 0 0 15 31 1 0 0 0 0 16 28 1 0 0 0 0 17 20 1 0 0 0 0 17 32 1 0 0 0 0 18 25 2 0 0 0 0 18 29 1 0 0 0 0 19 21 1 0 0 0 0 20 16 1 6 0 0 0 20 29 1 0 0 0 0 21 22 1 0 0 0 0 22 27 1 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 24 26 1 0 0 0 0 24 32 1 0 0 0 0 25 27 1 0 0 0 0 26 29 1 0 0 0 0 27 30 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC005282
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5311501
ChEBI
CAS Number

Drug Properties

Molecular Weight	426.19
ALogP	-0.0869
MLogP	3.88
XLogP	5.935
HDA	4
HBD	0
Rotatable Bonds	5
TPSA	43.7
RO5 Violation	1