NPASS drugs

Drug Information

Drug ID:	NPD8109
Drug Name:	THRX-198321
Molecular Formula:	C38H48N4O5
Canonical SMILES:	OC(=Nc1ccccc1c1ccccc1)OC1CCN(CC1)CCCCCCCCCNC[C@@H](c1ccc(c2c1ccc(n2)O)O)O
Standard InCHI:	InChI=1S/C38H48N4O5/c43-34-19-17-31(32-18-20-36(45)41-37(32)34)35(44)27-39-23-11-4-2-1-3-5-12-24-42-25-21-29(22-26-42)47-38(46)40-33-16-10-9-15-30(33)28-13-7-6-8-14-28/h6-10,13-20,29,35,39,43-44H,1-5,11-12,21-27H2,(H,40,46)(H,41,45)/t35-/m0/s1
Standard InCHIKey:	NVEMUJANQDPDSC-DHUJRADRSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8109

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	375
0.1-0.2	1709
0.2-0.3	8635
0.3-0.4	6673
0.4-0.5	9695
0.5-0.6	2386
0.6-0.7	1225
0.7-0.8	191
0.8-0.85	1
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	0.8028	NPC477110
Intermediate Similarity	0.7783	NPC477111
Intermediate Similarity	0.7773	NPC477113
Intermediate Similarity	0.7748	NPC470126
Intermediate Similarity	0.7739	NPC478032
Intermediate Similarity	0.7713	NPC253580
Intermediate Similarity	0.7703	NPC249040
Intermediate Similarity	0.7661	NPC314552
Intermediate Similarity	0.7642	NPC470500
Intermediate Similarity	0.7628	NPC5145
Intermediate Similarity	0.7568	NPC280272
Intermediate Similarity	0.7557	NPC132642
Intermediate Similarity	0.7545	NPC469594
Intermediate Similarity	0.7535	NPC18348
Intermediate Similarity	0.7511	NPC473185
Intermediate Similarity	0.75	NPC476116
Intermediate Similarity	0.7467	NPC202503
Intermediate Similarity	0.7465	NPC199667
Intermediate Similarity	0.7463	NPC314573
Intermediate Similarity	0.7443	NPC469592
Intermediate Similarity	0.7443	NPC471080
Intermediate Similarity	0.7419	NPC473181
Intermediate Similarity	0.7412	NPC476451
Intermediate Similarity	0.7395	NPC329708
Intermediate Similarity	0.7395	NPC274291
Intermediate Similarity	0.7395	NPC264166
Intermediate Similarity	0.7395	NPC137929
Intermediate Similarity	0.7395	NPC118832
Intermediate Similarity	0.7395	NPC164374
Intermediate Similarity	0.7395	NPC47059
Intermediate Similarity	0.7395	NPC165349
Intermediate Similarity	0.7389	NPC214980
Intermediate Similarity	0.738	NPC469554
Intermediate Similarity	0.7376	NPC183407
Intermediate Similarity	0.7373	NPC471891
Intermediate Similarity	0.7368	NPC99666
Intermediate Similarity	0.7362	NPC208522
Intermediate Similarity	0.7358	NPC192315
Intermediate Similarity	0.7354	NPC473179
Intermediate Similarity	0.7354	NPC148409
Intermediate Similarity	0.735	NPC252590
Intermediate Similarity	0.7342	NPC293151
Intermediate Similarity	0.734	NPC232340
Intermediate Similarity	0.7339	NPC469589
Intermediate Similarity	0.7339	NPC477861
Intermediate Similarity	0.7333	NPC162748
Intermediate Similarity	0.7324	NPC476167
Intermediate Similarity	0.7318	NPC94157
Intermediate Similarity	0.7313	NPC200888
Intermediate Similarity	0.7311	NPC153042
Intermediate Similarity	0.73	NPC473764
Intermediate Similarity	0.73	NPC314940
Intermediate Similarity	0.7281	NPC474145
Intermediate Similarity	0.7281	NPC475841
Intermediate Similarity	0.7281	NPC472111
Intermediate Similarity	0.7273	NPC473182
Intermediate Similarity	0.7273	NPC106833
Intermediate Similarity	0.7273	NPC469497
Intermediate Similarity	0.7269	NPC223427
Intermediate Similarity	0.7264	NPC205403
Intermediate Similarity	0.7261	NPC474701
Intermediate Similarity	0.7261	NPC475253
Intermediate Similarity	0.7253	NPC473183
Intermediate Similarity	0.725	NPC44161
Intermediate Similarity	0.7248	NPC474595
Intermediate Similarity	0.7246	NPC42591
Intermediate Similarity	0.7243	NPC128823
Intermediate Similarity	0.724	NPC112206
Intermediate Similarity	0.724	NPC202605
Intermediate Similarity	0.724	NPC473180
Intermediate Similarity	0.7237	NPC24370
Intermediate Similarity	0.7237	NPC319232
Intermediate Similarity	0.7234	NPC81175
Intermediate Similarity	0.7229	NPC54803
Intermediate Similarity	0.7229	NPC101543
Intermediate Similarity	0.7229	NPC321592
Intermediate Similarity	0.7225	NPC246700
Intermediate Similarity	0.7225	NPC128751
Intermediate Similarity	0.7225	NPC51388
Intermediate Similarity	0.722	NPC74969
Intermediate Similarity	0.722	NPC8022
Intermediate Similarity	0.722	NPC470799
Intermediate Similarity	0.7217	NPC223409
Intermediate Similarity	0.7215	NPC475910
Intermediate Similarity	0.7214	NPC126481
Intermediate Similarity	0.721	NPC295228
Intermediate Similarity	0.7205	NPC261251
Intermediate Similarity	0.7202	NPC304183
Intermediate Similarity	0.72	NPC193267
Intermediate Similarity	0.72	NPC213530
Intermediate Similarity	0.7198	NPC255800
Intermediate Similarity	0.7198	NPC96584
Intermediate Similarity	0.7188	NPC304926
Intermediate Similarity	0.7188	NPC476041
Intermediate Similarity	0.7186	NPC477531
Intermediate Similarity	0.7186	NPC201508
Intermediate Similarity	0.7177	NPC478009
Intermediate Similarity	0.7174	NPC252251
Intermediate Similarity	0.7174	NPC33949
Intermediate Similarity	0.7174	NPC476997
Intermediate Similarity	0.7174	NPC100547
Intermediate Similarity	0.717	NPC329541
Intermediate Similarity	0.7169	NPC193777
Intermediate Similarity	0.7167	NPC473184
Intermediate Similarity	0.7162	NPC214142
Intermediate Similarity	0.7157	NPC150048
Intermediate Similarity	0.7157	NPC203754
Intermediate Similarity	0.7156	NPC204446
Intermediate Similarity	0.7156	NPC475070
Intermediate Similarity	0.7156	NPC173080
Intermediate Similarity	0.7149	NPC167908
Intermediate Similarity	0.7149	NPC290689
Intermediate Similarity	0.7143	NPC322135
Intermediate Similarity	0.7143	NPC209174
Intermediate Similarity	0.7143	NPC326363
Intermediate Similarity	0.7143	NPC476996
Intermediate Similarity	0.7143	NPC259545
Intermediate Similarity	0.7143	NPC476998
Intermediate Similarity	0.7143	NPC66815
Intermediate Similarity	0.7143	NPC95240
Intermediate Similarity	0.7131	NPC473312
Intermediate Similarity	0.713	NPC34580
Intermediate Similarity	0.713	NPC124920
Intermediate Similarity	0.713	NPC118559
Intermediate Similarity	0.713	NPC6215
Intermediate Similarity	0.713	NPC304307
Intermediate Similarity	0.7123	NPC114335
Intermediate Similarity	0.7123	NPC280964
Intermediate Similarity	0.7123	NPC141915
Intermediate Similarity	0.7123	NPC324149
Intermediate Similarity	0.7119	NPC41501
Intermediate Similarity	0.7112	NPC477112
Intermediate Similarity	0.7112	NPC14288
Intermediate Similarity	0.711	NPC469440
Intermediate Similarity	0.711	NPC475774
Intermediate Similarity	0.7109	NPC3715
Intermediate Similarity	0.7105	NPC470501
Intermediate Similarity	0.7105	NPC118121
Intermediate Similarity	0.71	NPC476994
Intermediate Similarity	0.7095	NPC46580
Intermediate Similarity	0.7091	NPC313189
Intermediate Similarity	0.7087	NPC132631
Intermediate Similarity	0.7087	NPC72980
Intermediate Similarity	0.7087	NPC103687
Intermediate Similarity	0.7085	NPC26679
Intermediate Similarity	0.7085	NPC202768
Intermediate Similarity	0.7085	NPC294620
Intermediate Similarity	0.7085	NPC53069
Intermediate Similarity	0.7085	NPC296482
Intermediate Similarity	0.7083	NPC476578
Intermediate Similarity	0.7083	NPC476582
Intermediate Similarity	0.7083	NPC4071
Intermediate Similarity	0.7082	NPC477516
Intermediate Similarity	0.7078	NPC16452
Intermediate Similarity	0.7078	NPC36229
Intermediate Similarity	0.7078	NPC476581
Intermediate Similarity	0.7076	NPC82472
Intermediate Similarity	0.7067	NPC469928
Intermediate Similarity	0.7067	NPC472110
Intermediate Similarity	0.7067	NPC19679
Intermediate Similarity	0.7067	NPC472109
Intermediate Similarity	0.7061	NPC470502
Intermediate Similarity	0.7056	NPC132385
Intermediate Similarity	0.7054	NPC271215
Intermediate Similarity	0.7054	NPC149471
Intermediate Similarity	0.7054	NPC162530
Intermediate Similarity	0.7051	NPC323752
Intermediate Similarity	0.7049	NPC478080
Intermediate Similarity	0.7048	NPC171171
Intermediate Similarity	0.7041	NPC153769
Intermediate Similarity	0.704	NPC478010
Intermediate Similarity	0.7035	NPC84508
Intermediate Similarity	0.7034	NPC476995
Intermediate Similarity	0.7033	NPC62069
Intermediate Similarity	0.7032	NPC476098
Intermediate Similarity	0.7027	NPC209769
Intermediate Similarity	0.7021	NPC325976
Intermediate Similarity	0.7019	NPC314394
Intermediate Similarity	0.7015	NPC159319
Intermediate Similarity	0.7014	NPC283117
Intermediate Similarity	0.7014	NPC135549
Intermediate Similarity	0.7009	NPC48353
Intermediate Similarity	0.7009	NPC171409
Intermediate Similarity	0.7009	NPC49547
Intermediate Similarity	0.7009	NPC96405
Intermediate Similarity	0.7005	NPC88363
Intermediate Similarity	0.7004	NPC100079
Intermediate Similarity	0.7004	NPC23614
Intermediate Similarity	0.7	NPC315467
Intermediate Similarity	0.7	NPC314002
Intermediate Similarity	0.7	NPC94943
Intermediate Similarity	0.7	NPC470503
Remote Similarity	0.6996	NPC475422
Remote Similarity	0.6996	NPC188420
Remote Similarity	0.6992	NPC272549
Remote Similarity	0.6991	NPC330009
Remote Similarity	0.6991	NPC77555
Remote Similarity	0.6987	NPC478081
Remote Similarity	0.6987	NPC477532
Remote Similarity	0.6987	NPC473317

Drug Structure

NPD8109 OpenBabel08211713002D 52 56 0 0 1 0 0 0 0 0999 V2000 -7.7942 -2.5000 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 -7.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5885 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5885 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7224 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1244 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 -5.5000 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 -6.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7224 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8564 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9904 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 -4.5000 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 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 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 -10.3923 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8564 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 -1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -12.9904 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 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 -12.1244 -4.0000 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 -1.7321 -3.0000 0.0000 C 0 0 1 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 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.1244 -3.0000 0.0000 N 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 -8.6603 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -4.0000 0.0000 O 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 -10.3923 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 28 2 0 0 0 0 14 28 1 0 0 0 0 15 30 2 0 0 0 0 16 33 2 0 0 0 0 17 19 2 0 0 0 0 17 31 1 0 0 0 0 18 20 2 0 0 0 0 18 32 1 0 0 0 0 19 34 1 0 0 0 0 20 36 1 0 0 0 0 21 25 1 0 0 0 0 21 29 1 0 0 0 0 22 26 1 0 0 0 0 22 29 1 0 0 0 0 23 39 1 0 0 0 0 24 42 1 0 0 0 0 25 42 1 0 0 0 0 26 42 1 0 0 0 0 27 39 1 0 0 0 0 28 30 1 0 0 0 0 29 47 1 0 0 0 0 30 33 1 0 0 0 0 31 32 2 0 0 0 0 31 35 1 0 0 0 0 32 37 1 0 0 0 0 33 40 1 0 0 0 0 34 37 2 0 0 0 0 34 43 1 0 0 0 0 35 27 1 1 0 0 0 35 44 1 0 0 0 0 36 41 2 0 0 0 0 36 45 1 0 0 0 0 37 41 1 0 0 0 0 38 40 2 3 0 0 0 38 46 1 0 0 0 0 38 47 1 0 0 0 0 39 48 1 0 0 0 0 43 49 1 0 0 0 0 44 50 1 0 0 0 0 45 51 1 0 0 0 0 46 52 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000397; DIB001435
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9874175
ChEBI
CAS Number

Drug Properties

Molecular Weight	640.36
ALogP	-3.9537
MLogP	4.65
XLogP	9.377
HDA	7
HBD	5
Rotatable Bonds	21
TPSA	130.67
RO5 Violation	2