NPASS drugs

Drug Information

Drug ID:	NPD7589
Drug Name:
Molecular Formula:	C31H36N6O8
Canonical SMILES:	NCC(=NCC(=NCC(=NCCCOc1ccc2c(c1)c(CC)c1c(n2)c2n(C1)c(=O)c1c(c2)[C@@](O)(CC)C(=O)OC1)O)O)O
Standard InCHI:	InChI=1S/C31H36N6O8/c1-3-18-19-10-17(44-9-5-8-33-26(39)13-35-27(40)14-34-25(38)12-32)6-7-23(19)36-28-20(18)15-37-24(28)11-22-21(29(37)41)16-45-30(42)31(22,43)4-2/h6-7,10-11,43H,3-5,8-9,12-16,32H2,1-2H3,(H,33,39)(H,34,38)(H,35,40)/t31-/m0/s1
Standard InCHIKey:	MWOPHYKKEDTKAZ-HKBQPEDESA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7589

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	265
0.1-0.2	1398
0.2-0.3	6653
0.3-0.4	6123
0.4-0.5	11210
0.5-0.6	3488
0.6-0.7	1561
0.7-0.8	184
0.8-0.85	4
0.85-0.9	1
0.9-0.95	3
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
High Similarity	0.9216	NPC74562
High Similarity	0.9216	NPC316181
High Similarity	0.9216	NPC151781
High Similarity	0.8863	NPC128115
Intermediate Similarity	0.8325	NPC129909
Intermediate Similarity	0.8221	NPC192674
Intermediate Similarity	0.8049	NPC61435
Intermediate Similarity	0.8039	NPC311858
Intermediate Similarity	0.7941	NPC470003
Intermediate Similarity	0.7928	NPC472099
Intermediate Similarity	0.7824	NPC472435
Intermediate Similarity	0.7802	NPC470785
Intermediate Similarity	0.7802	NPC470784
Intermediate Similarity	0.7801	NPC472436
Intermediate Similarity	0.7759	NPC184680
Intermediate Similarity	0.7725	NPC474183
Intermediate Similarity	0.7696	NPC14325
Intermediate Similarity	0.7696	NPC28848
Intermediate Similarity	0.7692	NPC472098
Intermediate Similarity	0.7661	NPC472111
Intermediate Similarity	0.7642	NPC157931
Intermediate Similarity	0.7591	NPC82548
Intermediate Similarity	0.7563	NPC472434
Intermediate Similarity	0.7557	NPC477548
Intermediate Similarity	0.7542	NPC475816
Intermediate Similarity	0.7532	NPC311906
Intermediate Similarity	0.7523	NPC295898
Intermediate Similarity	0.7489	NPC257851
Intermediate Similarity	0.7489	NPC272549
Intermediate Similarity	0.7478	NPC473449
Intermediate Similarity	0.7477	NPC469589
Intermediate Similarity	0.7467	NPC280272
Intermediate Similarity	0.7461	NPC260909
Intermediate Similarity	0.7449	NPC189079
Intermediate Similarity	0.7445	NPC469594
Intermediate Similarity	0.7445	NPC96321
Intermediate Similarity	0.7445	NPC303658
Intermediate Similarity	0.7437	NPC99891
Intermediate Similarity	0.7436	NPC475720
Intermediate Similarity	0.7436	NPC474192
Intermediate Similarity	0.7434	NPC152768
Intermediate Similarity	0.7434	NPC148183
Intermediate Similarity	0.7422	NPC469592
Intermediate Similarity	0.7422	NPC471080
Intermediate Similarity	0.7418	NPC329982
Intermediate Similarity	0.7407	NPC133609
Intermediate Similarity	0.7406	NPC66083
Intermediate Similarity	0.7404	NPC323752
Intermediate Similarity	0.7382	NPC194740
Intermediate Similarity	0.7378	NPC264176
Intermediate Similarity	0.7373	NPC195788
Intermediate Similarity	0.7373	NPC237901
Intermediate Similarity	0.7368	NPC478006
Intermediate Similarity	0.7366	NPC471304
Intermediate Similarity	0.7354	NPC287208
Intermediate Similarity	0.7352	NPC249040
Intermediate Similarity	0.7342	NPC477549
Intermediate Similarity	0.7331	NPC323198
Intermediate Similarity	0.7331	NPC315467
Intermediate Similarity	0.733	NPC223427
Intermediate Similarity	0.733	NPC476098
Intermediate Similarity	0.7328	NPC21638
Intermediate Similarity	0.7317	NPC303374
Intermediate Similarity	0.7309	NPC270918
Intermediate Similarity	0.7309	NPC193238
Intermediate Similarity	0.7309	NPC53344
Intermediate Similarity	0.7308	NPC471762
Intermediate Similarity	0.7303	NPC316224
Intermediate Similarity	0.7302	NPC478009
Intermediate Similarity	0.7302	NPC478010
Intermediate Similarity	0.7299	NPC176127
Intermediate Similarity	0.7297	NPC264166
Intermediate Similarity	0.7297	NPC274291
Intermediate Similarity	0.7297	NPC165349
Intermediate Similarity	0.7297	NPC118832
Intermediate Similarity	0.7297	NPC329708
Intermediate Similarity	0.7297	NPC47059
Intermediate Similarity	0.7296	NPC319232
Intermediate Similarity	0.7296	NPC24370
Intermediate Similarity	0.7285	NPC211813
Intermediate Similarity	0.7281	NPC469928
Intermediate Similarity	0.728	NPC82472
Intermediate Similarity	0.7273	NPC329793
Intermediate Similarity	0.7269	NPC266931
Intermediate Similarity	0.7265	NPC474145
Intermediate Similarity	0.7265	NPC475841
Intermediate Similarity	0.726	NPC239954
Intermediate Similarity	0.7257	NPC141053
Intermediate Similarity	0.7249	NPC305984
Intermediate Similarity	0.7247	NPC478080
Intermediate Similarity	0.7246	NPC14288
Intermediate Similarity	0.7244	NPC174672
Intermediate Similarity	0.7244	NPC174758
Intermediate Similarity	0.7241	NPC478141
Intermediate Similarity	0.7235	NPC79293
Intermediate Similarity	0.7235	NPC307963
Intermediate Similarity	0.7235	NPC279401
Intermediate Similarity	0.7229	NPC284685
Intermediate Similarity	0.7224	NPC26543
Intermediate Similarity	0.7206	NPC314882
Intermediate Similarity	0.7202	NPC276517
Intermediate Similarity	0.7198	NPC280799
Intermediate Similarity	0.7195	NPC181081
Intermediate Similarity	0.7195	NPC473800
Intermediate Similarity	0.7193	NPC478074
Intermediate Similarity	0.7191	NPC118559
Intermediate Similarity	0.7191	NPC304307
Intermediate Similarity	0.7191	NPC124920
Intermediate Similarity	0.7191	NPC34580
Intermediate Similarity	0.719	NPC473540
Intermediate Similarity	0.7182	NPC168911
Intermediate Similarity	0.7182	NPC212213
Intermediate Similarity	0.7178	NPC477588
Intermediate Similarity	0.7178	NPC477585
Intermediate Similarity	0.7178	NPC477586
Intermediate Similarity	0.7178	NPC477590
Intermediate Similarity	0.7169	NPC251090
Intermediate Similarity	0.7168	NPC476116
Intermediate Similarity	0.7162	NPC16066
Intermediate Similarity	0.7161	NPC66777
Intermediate Similarity	0.7161	NPC100547
Intermediate Similarity	0.716	NPC478012
Intermediate Similarity	0.716	NPC188400
Intermediate Similarity	0.716	NPC478011
Intermediate Similarity	0.7156	NPC321428
Intermediate Similarity	0.7156	NPC88008
Intermediate Similarity	0.7154	NPC314056
Intermediate Similarity	0.7143	NPC92111
Intermediate Similarity	0.7136	NPC156704
Intermediate Similarity	0.7132	NPC314176
Intermediate Similarity	0.7131	NPC95240
Intermediate Similarity	0.7131	NPC322135
Intermediate Similarity	0.7131	NPC191489
Intermediate Similarity	0.7131	NPC223409
Intermediate Similarity	0.7124	NPC475910
Intermediate Similarity	0.7119	NPC261251
Intermediate Similarity	0.7119	NPC478081
Intermediate Similarity	0.7118	NPC476287
Intermediate Similarity	0.7113	NPC284888
Intermediate Similarity	0.7109	NPC283152
Intermediate Similarity	0.7098	NPC162484
Intermediate Similarity	0.7097	NPC76748
Intermediate Similarity	0.7095	NPC477589
Intermediate Similarity	0.7095	NPC477587
Intermediate Similarity	0.7095	NPC6786
Intermediate Similarity	0.7087	NPC315634
Intermediate Similarity	0.7087	NPC100734
Intermediate Similarity	0.7087	NPC88923
Intermediate Similarity	0.7085	NPC165964
Intermediate Similarity	0.7082	NPC323969
Intermediate Similarity	0.708	NPC474905
Intermediate Similarity	0.7078	NPC198673
Intermediate Similarity	0.7078	NPC477066
Intermediate Similarity	0.7076	NPC214142
Intermediate Similarity	0.7074	NPC316981
Intermediate Similarity	0.7074	NPC48353
Intermediate Similarity	0.7072	NPC32200
Intermediate Similarity	0.7072	NPC280714
Intermediate Similarity	0.7071	NPC321592
Intermediate Similarity	0.7071	NPC54803
Intermediate Similarity	0.707	NPC478013
Intermediate Similarity	0.7069	NPC473041
Intermediate Similarity	0.7068	NPC244543
Intermediate Similarity	0.7066	NPC131486
Intermediate Similarity	0.7062	NPC288943
Intermediate Similarity	0.7056	NPC274982
Intermediate Similarity	0.7054	NPC135887
Intermediate Similarity	0.7054	NPC295228
Intermediate Similarity	0.7054	NPC199277
Intermediate Similarity	0.7051	NPC296527
Intermediate Similarity	0.7051	NPC60621
Intermediate Similarity	0.7049	NPC477067
Intermediate Similarity	0.7049	NPC478082
Intermediate Similarity	0.7046	NPC478078
Intermediate Similarity	0.7042	NPC473105
Intermediate Similarity	0.704	NPC176538
Intermediate Similarity	0.7039	NPC313804
Intermediate Similarity	0.7039	NPC315804
Intermediate Similarity	0.7037	NPC204385
Intermediate Similarity	0.7037	NPC41501
Intermediate Similarity	0.7035	NPC300156
Intermediate Similarity	0.7029	NPC477531
Intermediate Similarity	0.7026	NPC469727
Intermediate Similarity	0.7025	NPC28945
Intermediate Similarity	0.7025	NPC476995
Intermediate Similarity	0.7018	NPC201697
Intermediate Similarity	0.7014	NPC312872
Intermediate Similarity	0.7013	NPC477979
Intermediate Similarity	0.7012	NPC33064
Intermediate Similarity	0.7012	NPC245055
Intermediate Similarity	0.7008	NPC475844
Intermediate Similarity	0.7004	NPC17437
Remote Similarity	0.6996	NPC314270
Remote Similarity	0.6996	NPC314222
Remote Similarity	0.6996	NPC82070
Remote Similarity	0.6996	NPC196449
Remote Similarity	0.6992	NPC65277
Remote Similarity	0.6992	NPC475271
Remote Similarity	0.6988	NPC316110
Remote Similarity	0.6988	NPC67401

Drug Structure

NPD7589 OpenBabel08211712022D 51 55 0 0 1 0 0 0 0 0999 V2000 -6.6203 -2.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3497 2.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8410 -1.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3393 2.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0943 -2.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3437 0.9653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5090 1.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0945 -3.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2192 -1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5094 -0.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5029 1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7201 -6.5665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0949 -5.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3451 -6.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1723 -0.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8347 -0.4817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3439 0.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8408 -0.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6747 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0062 0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6691 0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6689 0.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6745 0.9650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3375 0.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5950 -6.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9699 -4.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2202 -6.5658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0060 0.9647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -0.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 0.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8343 1.4457 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8449 -6.0615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.9697 -3.5342 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4701 -6.5662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.0951 -6.0604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8404 1.4464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3377 0.0007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5948 -5.0507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8450 -5.0497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2204 -7.5762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5033 -1.4811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8753 1.4687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3289 2.3206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2190 -0.5034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9700 -6.5669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8447 -5.0511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7196 -4.5457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8452 -6.0601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3455 -8.0816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8339 3.1958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 18 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 6 17 1 0 0 0 0 7 23 1 0 0 0 0 8 33 1 0 0 0 0 9 44 1 0 0 0 0 10 17 2 0 0 0 0 10 19 1 0 0 0 0 11 22 1 0 0 0 0 11 24 2 0 0 0 0 12 25 1 0 0 0 0 12 32 1 0 0 0 0 13 26 1 0 0 0 0 13 35 1 0 0 0 0 14 27 1 0 0 0 0 14 34 1 0 0 0 0 15 20 1 0 0 0 0 15 37 1 0 0 0 0 16 21 1 0 0 0 0 16 45 1 0 0 0 0 17 44 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 23 1 0 0 0 0 20 28 2 0 0 0 0 21 22 2 0 0 0 0 21 29 1 0 0 0 0 22 31 1 0 0 0 0 23 36 2 0 0 0 0 24 28 1 0 0 0 0 24 37 1 0 0 0 0 25 34 2 3 0 0 0 25 38 1 0 0 0 0 26 33 2 3 0 0 0 26 39 1 0 0 0 0 27 35 2 3 0 0 0 27 40 1 0 0 0 0 28 36 1 0 0 0 0 29 37 1 0 0 0 0 29 41 2 0 0 0 0 30 31 1 0 0 0 0 30 42 2 0 0 0 0 30 45 1 0 0 0 0 31 4 1 1 0 0 0 31 43 1 0 0 0 0 32 46 1 0 0 0 0 32 47 1 0 0 0 0 38 48 1 0 0 0 0 39 49 1 0 0 0 0 40 50 1 0 0 0 0 43 51 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009903
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	71300577
ChEBI
CAS Number

Drug Properties

Molecular Weight	620.26
ALogP	-3.5233
MLogP	3.33
XLogP	0.03
HDA	13
HBD	5
Rotatable Bonds	19
TPSA	212.75
RO5 Violation	2