NPASS drugs

Drug Information

Drug ID:	NPD5721
Drug Name:
Molecular Formula:	C23H32N2O3
Canonical SMILES:	CC(C(O)C)OC(=O)[C@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)cn3C(C)C
Standard InCHI:	InChI=1S/C23H32N2O3/c1-13(2)25-12-16-10-21-19(18-7-6-8-20(25)22(16)18)9-17(11-24(21)5)23(27)28-15(4)14(3)26/h6-8,12-15,17,19,21,26H,9-11H2,1-5H3/t14?,15?,17-,19-,21-/m1/s1
Standard InCHIKey:	JQYLIGHHVGCTPR-LYRPIDSHSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5721

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	201
0.1-0.2	1024
0.2-0.3	3609
0.3-0.4	17557
0.4-0.5	4992
0.5-0.6	1659
0.6-0.7	1363
0.7-0.8	472
0.8-0.85	13
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	0.836	NPC95783
Intermediate Similarity	0.8351	NPC472323
Intermediate Similarity	0.8324	NPC15840
Intermediate Similarity	0.8247	NPC149708
Intermediate Similarity	0.8191	NPC472119
Intermediate Similarity	0.8071	NPC313985
Intermediate Similarity	0.8071	NPC49196
Intermediate Similarity	0.8071	NPC249150
Intermediate Similarity	0.8071	NPC195461
Intermediate Similarity	0.8071	NPC79129
Intermediate Similarity	0.8071	NPC81654
Intermediate Similarity	0.8053	NPC79062
Intermediate Similarity	0.8053	NPC472107
Intermediate Similarity	0.799	NPC162730
Intermediate Similarity	0.799	NPC476874
Intermediate Similarity	0.7979	NPC248462
Intermediate Similarity	0.797	NPC50503
Intermediate Similarity	0.7958	NPC62510
Intermediate Similarity	0.7947	NPC19679
Intermediate Similarity	0.7927	NPC175474
Intermediate Similarity	0.7917	NPC66210
Intermediate Similarity	0.7917	NPC315555
Intermediate Similarity	0.7914	NPC469938
Intermediate Similarity	0.7913	NPC313640
Intermediate Similarity	0.7908	NPC57994
Intermediate Similarity	0.7908	NPC289299
Intermediate Similarity	0.7906	NPC258480
Intermediate Similarity	0.79	NPC474116
Intermediate Similarity	0.7895	NPC113626
Intermediate Similarity	0.7885	NPC281049
Intermediate Similarity	0.7884	NPC213468
Intermediate Similarity	0.7879	NPC52557
Intermediate Similarity	0.7872	NPC24594
Intermediate Similarity	0.7872	NPC472122
Intermediate Similarity	0.7871	NPC238457
Intermediate Similarity	0.7853	NPC143533
Intermediate Similarity	0.7846	NPC117244
Intermediate Similarity	0.7846	NPC473763
Intermediate Similarity	0.7846	NPC472097
Intermediate Similarity	0.7824	NPC235684
Intermediate Similarity	0.7805	NPC234999
Intermediate Similarity	0.7795	NPC329858
Intermediate Similarity	0.7778	NPC245916
Intermediate Similarity	0.7778	NPC267885
Intermediate Similarity	0.776	NPC469358
Intermediate Similarity	0.776	NPC472104
Intermediate Similarity	0.7756	NPC478158
Intermediate Similarity	0.7749	NPC472105
Intermediate Similarity	0.7749	NPC187827
Intermediate Similarity	0.7737	NPC326575
Intermediate Similarity	0.7737	NPC234987
Intermediate Similarity	0.7729	NPC475778
Intermediate Similarity	0.7725	NPC110500
Intermediate Similarity	0.7725	NPC203468
Intermediate Similarity	0.7725	NPC149155
Intermediate Similarity	0.7723	NPC193761
Intermediate Similarity	0.7701	NPC78020
Intermediate Similarity	0.7696	NPC133261
Intermediate Similarity	0.7696	NPC248041
Intermediate Similarity	0.7696	NPC126709
Intermediate Similarity	0.7668	NPC472110
Intermediate Similarity	0.7668	NPC472109
Intermediate Similarity	0.7664	NPC473850
Intermediate Similarity	0.7656	NPC478157
Intermediate Similarity	0.7653	NPC321708
Intermediate Similarity	0.7644	NPC68354
Intermediate Similarity	0.7644	NPC145885
Intermediate Similarity	0.7644	NPC14113
Intermediate Similarity	0.7644	NPC84827
Intermediate Similarity	0.7641	NPC62749
Intermediate Similarity	0.7632	NPC37423
Intermediate Similarity	0.7632	NPC275305
Intermediate Similarity	0.7632	NPC189812
Intermediate Similarity	0.7632	NPC329688
Intermediate Similarity	0.7619	NPC126492
Intermediate Similarity	0.7617	NPC71037
Intermediate Similarity	0.7617	NPC57797
Intermediate Similarity	0.7617	NPC250807
Intermediate Similarity	0.7614	NPC314333
Intermediate Similarity	0.7609	NPC129721
Intermediate Similarity	0.7608	NPC234078
Intermediate Similarity	0.7608	NPC221100
Intermediate Similarity	0.7608	NPC317752
Intermediate Similarity	0.7604	NPC283219
Intermediate Similarity	0.7604	NPC176199
Intermediate Similarity	0.7604	NPC55772
Intermediate Similarity	0.7604	NPC215795
Intermediate Similarity	0.76	NPC472116
Intermediate Similarity	0.7593	NPC228377
Intermediate Similarity	0.7593	NPC328186
Intermediate Similarity	0.7593	NPC122968
Intermediate Similarity	0.7593	NPC477787
Intermediate Similarity	0.7586	NPC300183
Intermediate Similarity	0.7579	NPC477976
Intermediate Similarity	0.7573	NPC477065
Intermediate Similarity	0.7565	NPC300688
Intermediate Similarity	0.7563	NPC63199
Intermediate Similarity	0.7563	NPC111602
Intermediate Similarity	0.7563	NPC102338
Intermediate Similarity	0.7563	NPC196251
Intermediate Similarity	0.7562	NPC229332
Intermediate Similarity	0.756	NPC318299
Intermediate Similarity	0.7558	NPC475362
Intermediate Similarity	0.7554	NPC51054
Intermediate Similarity	0.7552	NPC64436
Intermediate Similarity	0.7552	NPC111275
Intermediate Similarity	0.7552	NPC151939
Intermediate Similarity	0.7551	NPC478077
Intermediate Similarity	0.7549	NPC328318
Intermediate Similarity	0.7549	NPC328596
Intermediate Similarity	0.7546	NPC473506
Intermediate Similarity	0.7538	NPC472113
Intermediate Similarity	0.7536	NPC204491
Intermediate Similarity	0.7536	NPC127677
Intermediate Similarity	0.7535	NPC64216
Intermediate Similarity	0.7525	NPC102008
Intermediate Similarity	0.7525	NPC472112
Intermediate Similarity	0.7524	NPC229348
Intermediate Similarity	0.7524	NPC54744
Intermediate Similarity	0.7513	NPC219336
Intermediate Similarity	0.7513	NPC201700
Intermediate Similarity	0.7512	NPC52254
Intermediate Similarity	0.7512	NPC146824
Intermediate Similarity	0.75	NPC237702
Intermediate Similarity	0.75	NPC472210
Intermediate Similarity	0.75	NPC475137
Intermediate Similarity	0.75	NPC475498
Intermediate Similarity	0.75	NPC81802
Intermediate Similarity	0.75	NPC269886
Intermediate Similarity	0.75	NPC235885
Intermediate Similarity	0.75	NPC472295
Intermediate Similarity	0.75	NPC247735
Intermediate Similarity	0.75	NPC477975
Intermediate Similarity	0.7489	NPC316841
Intermediate Similarity	0.7489	NPC292416
Intermediate Similarity	0.7489	NPC473689
Intermediate Similarity	0.7488	NPC46225
Intermediate Similarity	0.7487	NPC139291
Intermediate Similarity	0.7487	NPC159125
Intermediate Similarity	0.7487	NPC472108
Intermediate Similarity	0.7477	NPC471977
Intermediate Similarity	0.7477	NPC471190
Intermediate Similarity	0.7477	NPC470486
Intermediate Similarity	0.7477	NPC475644
Intermediate Similarity	0.7476	NPC75634
Intermediate Similarity	0.7476	NPC207020
Intermediate Similarity	0.7476	NPC151976
Intermediate Similarity	0.7474	NPC469896
Intermediate Similarity	0.7474	NPC194411
Intermediate Similarity	0.7465	NPC24370
Intermediate Similarity	0.7465	NPC319232
Intermediate Similarity	0.7465	NPC82070
Intermediate Similarity	0.7463	NPC19692
Intermediate Similarity	0.7463	NPC57398
Intermediate Similarity	0.7463	NPC85066
Intermediate Similarity	0.7463	NPC181502
Intermediate Similarity	0.7463	NPC220151
Intermediate Similarity	0.7461	NPC217372
Intermediate Similarity	0.7461	NPC15573
Intermediate Similarity	0.7461	NPC183662
Intermediate Similarity	0.7455	NPC320324
Intermediate Similarity	0.7455	NPC244839
Intermediate Similarity	0.7455	NPC319880
Intermediate Similarity	0.7454	NPC76565
Intermediate Similarity	0.7453	NPC476114
Intermediate Similarity	0.7451	NPC254240
Intermediate Similarity	0.7451	NPC199851
Intermediate Similarity	0.7451	NPC128265
Intermediate Similarity	0.7451	NPC294909
Intermediate Similarity	0.7451	NPC312870
Intermediate Similarity	0.745	NPC55493
Intermediate Similarity	0.7447	NPC40779
Intermediate Similarity	0.7447	NPC311276
Intermediate Similarity	0.7442	NPC2395
Intermediate Similarity	0.7441	NPC475602
Intermediate Similarity	0.744	NPC317373
Intermediate Similarity	0.7438	NPC474916
Intermediate Similarity	0.7431	NPC475631
Intermediate Similarity	0.7431	NPC476110
Intermediate Similarity	0.7431	NPC475600
Intermediate Similarity	0.7431	NPC87152
Intermediate Similarity	0.7427	NPC98715
Intermediate Similarity	0.7426	NPC11445
Intermediate Similarity	0.7421	NPC323752
Intermediate Similarity	0.7416	NPC162860
Intermediate Similarity	0.7416	NPC271862
Intermediate Similarity	0.7407	NPC477788
Intermediate Similarity	0.7404	NPC323927
Intermediate Similarity	0.7402	NPC241024
Intermediate Similarity	0.7397	NPC33949
Intermediate Similarity	0.7391	NPC327592
Intermediate Similarity	0.7389	NPC227582
Intermediate Similarity	0.7387	NPC475406
Intermediate Similarity	0.7387	NPC170751
Intermediate Similarity	0.738	NPC56765
Intermediate Similarity	0.7379	NPC476073
Intermediate Similarity	0.7376	NPC195239
Intermediate Similarity	0.7376	NPC89987
Intermediate Similarity	0.7376	NPC30456
Intermediate Similarity	0.7376	NPC157828

Drug Structure

NPD5721 OpenBabel08211708292D 29 32 0 0 1 0 0 0 0 0999 V2000 5.4023 -2.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1552 -0.7518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2810 -4.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2815 -2.8074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 0.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3692 -3.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5796 -2.7348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1586 -2.7348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0004 -1.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5791 0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7895 -0.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1584 0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8286 -1.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4503 -4.2463 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4505 -3.2869 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3690 -0.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7893 -1.3678 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5795 -1.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7899 -1.3675 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1586 -1.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7897 -0.4557 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3689 -1.3675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6200 -1.8477 0.0000 C 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 3.9480 -1.3670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6194 -4.7258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4510 -1.3682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6198 -2.8070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6192 -5.6851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 24 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 18 1 0 0 0 0 8 20 2 0 0 0 0 9 17 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 24 1 0 0 0 0 12 16 2 0 0 0 0 12 25 1 0 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 14 26 1 0 0 0 0 15 28 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 1 0 0 0 18 19 1 0 0 0 0 18 22 2 0 0 0 0 19 9 1 1 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 25 1 0 0 0 0 21 10 1 6 0 0 0 21 24 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 26 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000909
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3034814
ChEBI
CAS Number

Drug Properties

Molecular Weight	384.24
ALogP	-0.7335
MLogP	3.44
XLogP	3.31
HDA	5
HBD	1
Rotatable Bonds	11
TPSA	54.7
RO5 Violation	0