NPASS drugs

Drug Information

Drug ID:	NPD7708
Drug Name:	Deserpidine
Molecular Formula:	C32H38N2O8
Canonical SMILES:	COC(=O)[C@@H]1[C@@H](OC)[C@@H](C[C@H]2[C@@H]1C[C@H]1N(C2)CCc2c1[nH]c1c2cccc1)OC(=O)c1cc(OC)c(c(c1)OC)OC
Standard InCHI:	InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/t18-,21+,23-,26-,27+,30+/m1/s1
Standard InCHIKey:	CVBMAZKKCSYWQR-WCGOZPBSSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD7708

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	365
0.1-0.2	1714
0.2-0.3	5434
0.3-0.4	7372
0.4-0.5	5790
0.5-0.6	8381
0.6-0.7	1458
0.7-0.8	363
0.8-0.85	8
0.85-0.9	0
0.9-0.95	0
0.95-1	5

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	NPC191489
High Similarity	0.9827	NPC315634
High Similarity	0.9827	NPC88923
High Similarity	0.9827	NPC100734
High Similarity	0.961	NPC284685
Intermediate Similarity	0.8362	NPC21638
Intermediate Similarity	0.8034	NPC472099
Intermediate Similarity	0.8033	NPC113455
Intermediate Similarity	0.8023	NPC471303
Intermediate Similarity	0.8017	NPC152768
Intermediate Similarity	0.8017	NPC148183
Intermediate Similarity	0.8008	NPC120239
Intermediate Similarity	0.8	NPC476429
Intermediate Similarity	0.7897	NPC318068
Intermediate Similarity	0.7884	NPC476999
Intermediate Similarity	0.7884	NPC474688
Intermediate Similarity	0.7878	NPC476258
Intermediate Similarity	0.7878	NPC304837
Intermediate Similarity	0.7851	NPC474192
Intermediate Similarity	0.7851	NPC475720
Intermediate Similarity	0.7846	NPC475844
Intermediate Similarity	0.7835	NPC129897
Intermediate Similarity	0.7828	NPC154922
Intermediate Similarity	0.7826	NPC478083
Intermediate Similarity	0.7823	NPC124313
Intermediate Similarity	0.7819	NPC473105
Intermediate Similarity	0.7815	NPC280272
Intermediate Similarity	0.7792	NPC476436
Intermediate Similarity	0.7787	NPC90875
Intermediate Similarity	0.7759	NPC478078
Intermediate Similarity	0.7757	NPC237901
Intermediate Similarity	0.7757	NPC195788
Intermediate Similarity	0.7756	NPC472589
Intermediate Similarity	0.7754	NPC169402
Intermediate Similarity	0.7742	NPC207283
Intermediate Similarity	0.7742	NPC84164
Intermediate Similarity	0.7738	NPC473800
Intermediate Similarity	0.7734	NPC89549
Intermediate Similarity	0.7733	NPC475816
Intermediate Similarity	0.7714	NPC476220
Intermediate Similarity	0.7714	NPC160113
Intermediate Similarity	0.7705	NPC233334
Intermediate Similarity	0.7701	NPC473639
Intermediate Similarity	0.7677	NPC472588
Intermediate Similarity	0.7669	NPC116238
Intermediate Similarity	0.7668	NPC67401
Intermediate Similarity	0.7668	NPC183537
Intermediate Similarity	0.7668	NPC181081
Intermediate Similarity	0.766	NPC472098
Intermediate Similarity	0.7654	NPC311906
Intermediate Similarity	0.7647	NPC96321
Intermediate Similarity	0.7647	NPC303374
Intermediate Similarity	0.7647	NPC478080
Intermediate Similarity	0.7642	NPC294909
Intermediate Similarity	0.7642	NPC128265
Intermediate Similarity	0.7642	NPC254240
Intermediate Similarity	0.7642	NPC199851
Intermediate Similarity	0.7642	NPC312870
Intermediate Similarity	0.764	NPC260909
Intermediate Similarity	0.7631	NPC119134
Intermediate Similarity	0.7631	NPC477066
Intermediate Similarity	0.7629	NPC300156
Intermediate Similarity	0.7625	NPC280799
Intermediate Similarity	0.7623	NPC24019
Intermediate Similarity	0.7615	NPC52254
Intermediate Similarity	0.761	NPC81939
Intermediate Similarity	0.76	NPC478081
Intermediate Similarity	0.7593	NPC144452
Intermediate Similarity	0.7585	NPC264176
Intermediate Similarity	0.7583	NPC174760
Intermediate Similarity	0.7581	NPC476995
Intermediate Similarity	0.7581	NPC182907
Intermediate Similarity	0.7581	NPC189903
Intermediate Similarity	0.7579	NPC475666
Intermediate Similarity	0.7573	NPC473041
Intermediate Similarity	0.7573	NPC82070
Intermediate Similarity	0.7571	NPC253675
Intermediate Similarity	0.757	NPC188400
Intermediate Similarity	0.757	NPC15406
Intermediate Similarity	0.755	NPC166722
Intermediate Similarity	0.7549	NPC17437
Intermediate Similarity	0.7549	NPC1608
Intermediate Similarity	0.754	NPC108342
Intermediate Similarity	0.7539	NPC329982
Intermediate Similarity	0.753	NPC478082
Intermediate Similarity	0.753	NPC477067
Intermediate Similarity	0.7529	NPC77878
Intermediate Similarity	0.7521	NPC4687
Intermediate Similarity	0.752	NPC217176
Intermediate Similarity	0.752	NPC474701
Intermediate Similarity	0.751	NPC184680
Intermediate Similarity	0.751	NPC274640
Intermediate Similarity	0.75	NPC46561
Intermediate Similarity	0.75	NPC39370
Intermediate Similarity	0.75	NPC215837
Intermediate Similarity	0.75	NPC471304
Intermediate Similarity	0.749	NPC49672
Intermediate Similarity	0.749	NPC475271
Intermediate Similarity	0.7489	NPC195461
Intermediate Similarity	0.7489	NPC81654
Intermediate Similarity	0.7489	NPC79129
Intermediate Similarity	0.7489	NPC249150
Intermediate Similarity	0.7489	NPC313985
Intermediate Similarity	0.7489	NPC49196
Intermediate Similarity	0.748	NPC470785
Intermediate Similarity	0.7479	NPC198503
Intermediate Similarity	0.7479	NPC39500
Intermediate Similarity	0.7479	NPC45190
Intermediate Similarity	0.747	NPC57453
Intermediate Similarity	0.747	NPC295228
Intermediate Similarity	0.7469	NPC157931
Intermediate Similarity	0.746	NPC22481
Intermediate Similarity	0.746	NPC329631
Intermediate Similarity	0.746	NPC473540
Intermediate Similarity	0.7458	NPC305984
Intermediate Similarity	0.7448	NPC146976
Intermediate Similarity	0.7446	NPC207620
Intermediate Similarity	0.7437	NPC310211
Intermediate Similarity	0.7437	NPC308137
Intermediate Similarity	0.7431	NPC475648
Intermediate Similarity	0.7419	NPC473186
Intermediate Similarity	0.7419	NPC169716
Intermediate Similarity	0.7417	NPC476114
Intermediate Similarity	0.741	NPC470784
Intermediate Similarity	0.7409	NPC476998
Intermediate Similarity	0.7409	NPC476996
Intermediate Similarity	0.7407	NPC477903
Intermediate Similarity	0.7406	NPC236668
Intermediate Similarity	0.7403	NPC50503
Intermediate Similarity	0.7395	NPC87413
Intermediate Similarity	0.7393	NPC302807
Intermediate Similarity	0.7388	NPC477900
Intermediate Similarity	0.7388	NPC26881
Intermediate Similarity	0.7388	NPC477899
Intermediate Similarity	0.7383	NPC270515
Intermediate Similarity	0.7381	NPC168922
Intermediate Similarity	0.7381	NPC253482
Intermediate Similarity	0.7377	NPC210434
Intermediate Similarity	0.7377	NPC477788
Intermediate Similarity	0.7374	NPC116701
Intermediate Similarity	0.7373	NPC107123
Intermediate Similarity	0.7373	NPC249583
Intermediate Similarity	0.7368	NPC66777
Intermediate Similarity	0.7368	NPC476997
Intermediate Similarity	0.7368	NPC476994
Intermediate Similarity	0.7368	NPC471762
Intermediate Similarity	0.7366	NPC225279
Intermediate Similarity	0.7366	NPC150239
Intermediate Similarity	0.736	NPC327769
Intermediate Similarity	0.7357	NPC111602
Intermediate Similarity	0.7357	NPC196251
Intermediate Similarity	0.7357	NPC102338
Intermediate Similarity	0.7357	NPC63199
Intermediate Similarity	0.7355	NPC184408
Intermediate Similarity	0.7354	NPC203373
Intermediate Similarity	0.7352	NPC210296
Intermediate Similarity	0.7344	NPC3207
Intermediate Similarity	0.734	NPC9482
Intermediate Similarity	0.7339	NPC278525
Intermediate Similarity	0.7339	NPC91125
Intermediate Similarity	0.7338	NPC328928
Intermediate Similarity	0.7338	NPC471978
Intermediate Similarity	0.7333	NPC284141
Intermediate Similarity	0.7328	NPC473833
Intermediate Similarity	0.7328	NPC211920
Intermediate Similarity	0.7321	NPC471979
Intermediate Similarity	0.732	NPC96584
Intermediate Similarity	0.732	NPC255800
Intermediate Similarity	0.7317	NPC473449
Intermediate Similarity	0.7309	NPC201508
Intermediate Similarity	0.7309	NPC316841
Intermediate Similarity	0.7306	NPC235364
Intermediate Similarity	0.7302	NPC6786
Intermediate Similarity	0.7295	NPC323969
Intermediate Similarity	0.7295	NPC469439
Intermediate Similarity	0.7291	NPC475406
Intermediate Similarity	0.7287	NPC134637
Intermediate Similarity	0.7284	NPC469594
Intermediate Similarity	0.7284	NPC247803
Intermediate Similarity	0.7284	NPC174788
Intermediate Similarity	0.7283	NPC217554
Intermediate Similarity	0.728	NPC13603
Intermediate Similarity	0.7276	NPC51388
Intermediate Similarity	0.7273	NPC82472
Intermediate Similarity	0.7269	NPC172355
Intermediate Similarity	0.7265	NPC329793
Intermediate Similarity	0.7262	NPC473187
Intermediate Similarity	0.7262	NPC327904
Intermediate Similarity	0.7262	NPC272549
Intermediate Similarity	0.7262	NPC38959
Intermediate Similarity	0.7261	NPC234078
Intermediate Similarity	0.7261	NPC221100
Intermediate Similarity	0.7258	NPC477787
Intermediate Similarity	0.7258	NPC257851
Intermediate Similarity	0.7258	NPC228377
Intermediate Similarity	0.7258	NPC328186
Intermediate Similarity	0.7258	NPC122968
Intermediate Similarity	0.7258	NPC124029
Intermediate Similarity	0.7257	NPC472111
Intermediate Similarity	0.7255	NPC166712

Drug Structure

NPD7708 OpenBabel08211712032D 43 48 0 0 1 0 0 0 0 0999 V2000 -4.1693 1.6344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6683 1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7934 2.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4624 -4.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1212 -2.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5020 1.4443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5018 0.4809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6684 1.9259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6680 -0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6681 1.9265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5019 1.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0447 -0.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7942 -0.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1701 -1.4431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6687 -0.9624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3360 0.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9196 -1.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3363 -0.9620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8340 1.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8339 1.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5026 -1.4436 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8338 0.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6685 0.0003 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0445 0.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7940 0.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1704 -2.4059 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5029 -2.4063 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8341 0.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9191 0.6248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3368 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9199 -2.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6282 -2.9116 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 -2.5021 0.4819 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -6.7948 -2.9102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6285 -3.9217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1696 0.6243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6686 0.6252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9188 1.6348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3370 -3.8975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7534 -2.4068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0453 -2.9107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 38 1 0 0 0 0 3 39 1 0 0 0 0 4 40 1 0 0 0 0 5 41 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 19 2 0 0 0 0 9 22 2 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 11 34 1 0 0 0 0 12 17 2 0 0 0 0 12 24 1 0 0 0 0 13 17 1 0 0 0 0 13 25 2 0 0 0 0 14 26 1 0 0 0 0 15 23 1 0 0 0 0 16 18 1 0 0 0 0 16 34 1 0 0 0 0 17 31 1 0 0 0 0 18 14 1 6 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 28 2 0 0 0 0 21 15 1 6 0 0 0 21 27 1 0 0 0 0 22 33 1 0 0 0 0 23 28 1 0 0 0 0 23 34 1 1 0 0 0 24 29 2 0 0 0 0 24 37 1 0 0 0 0 25 29 1 0 0 0 0 25 38 1 0 0 0 0 26 30 1 0 0 0 0 26 42 1 6 0 0 0 27 30 1 0 0 0 0 27 32 1 6 0 0 0 28 33 1 0 0 0 0 29 39 1 0 0 0 0 30 40 1 1 0 0 0 31 35 2 0 0 0 0 31 42 1 0 0 0 0 32 36 2 0 0 0 0 32 41 1 0 0 0 0 33 43 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000909
DrugBank	DB01089
ChEMBL	CHEMBL1200515
IUPHAR/BPS	7064
PharmaGKB	PA164742966
KEGG Drug
PubChem CID	8550
ChEBI	27478
CAS Number	131-01-1

Drug Properties

Molecular Weight	578.26
ALogP	-0.8124
MLogP	3.88
XLogP	3.438
HDA	7
HBD	1
Rotatable Bonds	14
TPSA	108.55
RO5 Violation	0