NPASS drugs

Drug Information

Drug ID:	NPD7467
Drug Name:	SL-87.0495
Molecular Formula:	C30H36F3N3O2
Canonical SMILES:	CN(CCc1cccnc1)CCCCN(c1ccccc1OCC(C)C)C(=O)c1cccc(c1)C(F)(F)F
Standard InCHI:	InChI=1S/C30H36F3N3O2/c1-23(2)22-38-28-14-5-4-13-27(28)36(29(37)25-11-8-12-26(20-25)30(31,32)33)18-7-6-17-35(3)19-15-24-10-9-16-34-21-24/h4-5,8-14,16,20-21,23H,6-7,15,17-19,22H2,1-3H3
Standard InCHIKey:	LPCUTEJHSDDQRI-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7467

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	333
0.1-0.2	2215
0.2-0.3	9515
0.3-0.4	2972
0.4-0.5	11551
0.5-0.6	3091
0.6-0.7	1146
0.7-0.8	67
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	0.7703	NPC470020
Intermediate Similarity	0.7696	NPC470018
Intermediate Similarity	0.7682	NPC49547
Intermediate Similarity	0.7661	NPC74575
Intermediate Similarity	0.7644	NPC72905
Intermediate Similarity	0.7639	NPC216612
Intermediate Similarity	0.7524	NPC287208
Intermediate Similarity	0.7489	NPC137353
Intermediate Similarity	0.7456	NPC142385
Intermediate Similarity	0.743	NPC236668
Intermediate Similarity	0.7422	NPC470017
Intermediate Similarity	0.7411	NPC329631
Intermediate Similarity	0.7395	NPC146976
Intermediate Similarity	0.7389	NPC470022
Intermediate Similarity	0.7366	NPC102593
Intermediate Similarity	0.7366	NPC196718
Intermediate Similarity	0.7348	NPC208522
Intermediate Similarity	0.7342	NPC257851
Intermediate Similarity	0.7339	NPC168209
Intermediate Similarity	0.7311	NPC193238
Intermediate Similarity	0.7304	NPC75179
Intermediate Similarity	0.7301	NPC253675
Intermediate Similarity	0.7285	NPC322482
Intermediate Similarity	0.7284	NPC161801
Intermediate Similarity	0.724	NPC210434
Intermediate Similarity	0.724	NPC175150
Intermediate Similarity	0.724	NPC243633
Intermediate Similarity	0.7229	NPC316224
Intermediate Similarity	0.7212	NPC473186
Intermediate Similarity	0.7196	NPC82548
Intermediate Similarity	0.7179	NPC270515
Intermediate Similarity	0.717	NPC475774
Intermediate Similarity	0.7163	NPC174672
Intermediate Similarity	0.7163	NPC174758
Intermediate Similarity	0.7149	NPC323969
Intermediate Similarity	0.7149	NPC39370
Intermediate Similarity	0.7137	NPC471004
Intermediate Similarity	0.7124	NPC24019
Intermediate Similarity	0.7115	NPC135950
Intermediate Similarity	0.7111	NPC186351
Intermediate Similarity	0.7104	NPC313804
Intermediate Similarity	0.7104	NPC315804
Intermediate Similarity	0.7097	NPC187501
Intermediate Similarity	0.7095	NPC127085
Intermediate Similarity	0.7067	NPC198673
Intermediate Similarity	0.7064	NPC474428
Intermediate Similarity	0.7062	NPC123395
Intermediate Similarity	0.7059	NPC314270
Intermediate Similarity	0.7059	NPC131885
Intermediate Similarity	0.7056	NPC118832
Intermediate Similarity	0.7056	NPC47059
Intermediate Similarity	0.7056	NPC165349
Intermediate Similarity	0.7056	NPC329708
Intermediate Similarity	0.7056	NPC264166
Intermediate Similarity	0.7056	NPC274291
Intermediate Similarity	0.7056	NPC289086
Intermediate Similarity	0.7051	NPC269367
Intermediate Similarity	0.7048	NPC267928
Intermediate Similarity	0.7032	NPC476287
Intermediate Similarity	0.7031	NPC141053
Intermediate Similarity	0.7031	NPC172222
Intermediate Similarity	0.7028	NPC470279
Intermediate Similarity	0.7026	NPC177404
Intermediate Similarity	0.7019	NPC195268
Intermediate Similarity	0.7019	NPC133140
Intermediate Similarity	0.7014	NPC168911
Intermediate Similarity	0.7013	NPC472061
Remote Similarity	0.6996	NPC225279
Remote Similarity	0.6995	NPC118776
Remote Similarity	0.6986	NPC264176
Remote Similarity	0.6986	NPC230403
Remote Similarity	0.6986	NPC289786
Remote Similarity	0.6981	NPC103361
Remote Similarity	0.6974	NPC278525
Remote Similarity	0.6972	NPC290689
Remote Similarity	0.6968	NPC274982
Remote Similarity	0.696	NPC157931
Remote Similarity	0.6959	NPC26850
Remote Similarity	0.6958	NPC472435
Remote Similarity	0.6957	NPC22481
Remote Similarity	0.6955	NPC39500
Remote Similarity	0.6951	NPC17565
Remote Similarity	0.6947	NPC473449
Remote Similarity	0.6946	NPC271792
Remote Similarity	0.6943	NPC477112
Remote Similarity	0.6943	NPC474688
Remote Similarity	0.6943	NPC260434
Remote Similarity	0.6942	NPC472436
Remote Similarity	0.694	NPC477589
Remote Similarity	0.694	NPC477587
Remote Similarity	0.6938	NPC471448
Remote Similarity	0.6934	NPC239954
Remote Similarity	0.693	NPC245816
Remote Similarity	0.693	NPC471762
Remote Similarity	0.693	NPC476138
Remote Similarity	0.693	NPC66777
Remote Similarity	0.6926	NPC90875
Remote Similarity	0.6923	NPC148889
Remote Similarity	0.6923	NPC16066
Remote Similarity	0.6923	NPC50562
Remote Similarity	0.6913	NPC233334
Remote Similarity	0.6912	NPC470474
Remote Similarity	0.691	NPC101350
Remote Similarity	0.6909	NPC38237
Remote Similarity	0.6907	NPC472434
Remote Similarity	0.6905	NPC103230
Remote Similarity	0.6904	NPC118511
Remote Similarity	0.6903	NPC122436
Remote Similarity	0.6903	NPC65277
Remote Similarity	0.6901	NPC476582
Remote Similarity	0.6901	NPC476578
Remote Similarity	0.6901	NPC4071
Remote Similarity	0.6898	NPC327592
Remote Similarity	0.6898	NPC132385
Remote Similarity	0.6897	NPC108342
Remote Similarity	0.6892	NPC67658
Remote Similarity	0.6887	NPC90229
Remote Similarity	0.688	NPC477586
Remote Similarity	0.688	NPC477585
Remote Similarity	0.688	NPC477588
Remote Similarity	0.688	NPC477590
Remote Similarity	0.6878	NPC324361
Remote Similarity	0.6875	NPC208084
Remote Similarity	0.6869	NPC19872
Remote Similarity	0.6867	NPC235685
Remote Similarity	0.6867	NPC182907
Remote Similarity	0.6867	NPC189903
Remote Similarity	0.6866	NPC317373
Remote Similarity	0.6864	NPC146418
Remote Similarity	0.686	NPC53534
Remote Similarity	0.6858	NPC144452
Remote Similarity	0.6851	NPC119134
Remote Similarity	0.685	NPC314222
Remote Similarity	0.685	NPC196449
Remote Similarity	0.6845	NPC207851
Remote Similarity	0.6844	NPC472099
Remote Similarity	0.6842	NPC319232
Remote Similarity	0.6842	NPC24370
Remote Similarity	0.684	NPC473053
Remote Similarity	0.684	NPC109922
Remote Similarity	0.6837	NPC470586
Remote Similarity	0.6833	NPC472098
Remote Similarity	0.6833	NPC26679
Remote Similarity	0.6833	NPC318299
Remote Similarity	0.683	NPC184408
Remote Similarity	0.6828	NPC205372
Remote Similarity	0.682	NPC36229
Remote Similarity	0.682	NPC16452
Remote Similarity	0.682	NPC476581
Remote Similarity	0.682	NPC472259
Remote Similarity	0.682	NPC210256
Remote Similarity	0.6818	NPC471304
Remote Similarity	0.6816	NPC249614
Remote Similarity	0.6814	NPC198503
Remote Similarity	0.6812	NPC295158
Remote Similarity	0.6812	NPC140296
Remote Similarity	0.6804	NPC107287
Remote Similarity	0.6804	NPC26872
Remote Similarity	0.6802	NPC317752
Remote Similarity	0.68	NPC298436
Remote Similarity	0.6798	NPC84347
Remote Similarity	0.6794	NPC110741
Remote Similarity	0.6794	NPC44354
Remote Similarity	0.6792	NPC93390
Remote Similarity	0.6792	NPC26543
Remote Similarity	0.6791	NPC477019
Remote Similarity	0.6789	NPC45190
Remote Similarity	0.6784	NPC471178
Remote Similarity	0.678	NPC471997
Remote Similarity	0.6779	NPC194040
Remote Similarity	0.677	NPC54066
Remote Similarity	0.6768	NPC59779
Remote Similarity	0.6768	NPC124542
Remote Similarity	0.6768	NPC471177
Remote Similarity	0.6766	NPC166722
Remote Similarity	0.6762	NPC258048
Remote Similarity	0.6761	NPC152620
Remote Similarity	0.6758	NPC249583
Remote Similarity	0.6758	NPC316403
Remote Similarity	0.6757	NPC118940
Remote Similarity	0.6751	NPC124300
Remote Similarity	0.675	NPC41717
Remote Similarity	0.6749	NPC475301
Remote Similarity	0.6749	NPC85879
Remote Similarity	0.6749	NPC312872
Remote Similarity	0.6749	NPC53255
Remote Similarity	0.6749	NPC326930
Remote Similarity	0.6743	NPC285558
Remote Similarity	0.6742	NPC123839
Remote Similarity	0.6741	NPC148183
Remote Similarity	0.6741	NPC152768
Remote Similarity	0.674	NPC280799
Remote Similarity	0.6738	NPC323752
Remote Similarity	0.6738	NPC180504
Remote Similarity	0.6736	NPC475533
Remote Similarity	0.6733	NPC471648
Remote Similarity	0.6731	NPC282103
Remote Similarity	0.6729	NPC78767
Remote Similarity	0.6729	NPC473814
Remote Similarity	0.6728	NPC295898

Drug Structure

NPD7467 OpenBabel08211712022D 38 40 0 0 0 0 0 0 0 0999 V2000 -2.5981 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 6.0622 1.5000 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 0.8660 -1.5000 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 2.5981 1.5000 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 7.7942 1.5000 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 0.8660 3.5000 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 0.0000 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 6.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 2.0000 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 1.7321 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 -0.8660 3.5000 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 -1.7321 -0.0000 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 6.9282 3.0000 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 -0.8660 4.5000 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 0.0000 -0.0000 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 -1.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 5.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 4.1340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 6.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 23 1 0 0 0 0 3 35 1 0 0 0 0 4 5 2 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 9 16 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 2 0 0 0 0 13 27 2 0 0 0 0 14 28 2 0 0 0 0 15 19 1 0 0 0 0 15 24 1 0 0 0 0 16 34 2 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 35 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 24 2 0 0 0 0 21 34 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 27 36 1 0 0 0 0 28 38 1 0 0 0 0 29 36 1 0 0 0 0 29 37 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB017027
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	527.28
ALogP	0.7236
MLogP	3.88
XLogP	8.062
HDA	4
HBD	0
Rotatable Bonds	21
TPSA	45.67
RO5 Violation	2