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:	Phase 4
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD7708

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	122142
0.1-0.2	86586
0.2-0.3	2477
0.3-0.4	349
0.4-0.5	103
0.5-0.6	66
0.6-0.7	7
0.7-0.8	2
0.8-0.85	5
0.85-0.9	0
0.9-0.95	0
0.95-1	3

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC63310
High Similarity	1.0	NPC191489
High Similarity	1.0	NPC611619
Intermediate Similarity	0.8444	NPC100734
Intermediate Similarity	0.8444	NPC88923
Intermediate Similarity	0.8444	NPC315634
Intermediate Similarity	0.8444	NPC603759
Intermediate Similarity	0.8444	NPC612008
Intermediate Similarity	0.7684	NPC321871
Intermediate Similarity	0.7684	NPC303096
Remote Similarity	0.6569	NPC173634
Remote Similarity	0.6569	NPC521451
Remote Similarity	0.6505	NPC284685
Remote Similarity	0.6505	NPC66363
Remote Similarity	0.6505	NPC611590
Remote Similarity	0.617	NPC514799
Remote Similarity	0.617	NPC578730
Remote Similarity	0.5938	NPC60946
Remote Similarity	0.5851	NPC284075
Remote Similarity	0.5851	NPC313985
Remote Similarity	0.5851	NPC249150
Remote Similarity	0.5851	NPC326180
Remote Similarity	0.5851	NPC33619
Remote Similarity	0.5851	NPC540096
Remote Similarity	0.5851	NPC547922
Remote Similarity	0.5851	NPC572911
Remote Similarity	0.5851	NPC581804
Remote Similarity	0.5851	NPC604228
Remote Similarity	0.5851	NPC605528
Remote Similarity	0.5851	NPC609573
Remote Similarity	0.5789	NPC81654
Remote Similarity	0.5745	NPC486452
Remote Similarity	0.5745	NPC253786
Remote Similarity	0.5745	NPC74591
Remote Similarity	0.5556	NPC19445
Remote Similarity	0.5521	NPC170067
Remote Similarity	0.5521	NPC486443
Remote Similarity	0.5521	NPC486446
Remote Similarity	0.5521	NPC509472
Remote Similarity	0.5521	NPC586724
Remote Similarity	0.55	NPC515564
Remote Similarity	0.5446	NPC505862
Remote Similarity	0.5361	NPC486449
Remote Similarity	0.5361	NPC63199
Remote Similarity	0.5361	NPC93956
Remote Similarity	0.5361	NPC319597
Remote Similarity	0.5361	NPC111602
Remote Similarity	0.5361	NPC102338
Remote Similarity	0.5361	NPC196251
Remote Similarity	0.5361	NPC255696
Remote Similarity	0.5361	NPC601589
Remote Similarity	0.5361	NPC602673
Remote Similarity	0.52	NPC312870
Remote Similarity	0.52	NPC199851
Remote Similarity	0.52	NPC294909
Remote Similarity	0.52	NPC254240
Remote Similarity	0.52	NPC220791
Remote Similarity	0.52	NPC128265
Remote Similarity	0.52	NPC312996
Remote Similarity	0.52	NPC513219
Remote Similarity	0.52	NPC533577
Remote Similarity	0.52	NPC548074
Remote Similarity	0.52	NPC551430
Remote Similarity	0.52	NPC552071
Remote Similarity	0.52	NPC556820
Remote Similarity	0.52	NPC584466
Remote Similarity	0.52	NPC604675
Remote Similarity	0.5149	NPC511098
Remote Similarity	0.5149	NPC519056
Remote Similarity	0.5149	NPC529689
Remote Similarity	0.5149	NPC596131
Remote Similarity	0.5102	NPC516311
Remote Similarity	0.5051	NPC202407
Remote Similarity	0.5051	NPC245312
Remote Similarity	0.5051	NPC206728
Remote Similarity	0.5051	NPC273374
Remote Similarity	0.5051	NPC153585
Remote Similarity	0.5051	NPC47948
Remote Similarity	0.505	NPC64453
Remote Similarity	0.505	NPC506842
Remote Similarity	0.505	NPC574555
Remote Similarity	0.505	NPC592718
Remote Similarity	0.5049	NPC575218

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