NPASS drugs

Drug Information

Drug ID:	NPD3690
Drug Name:	Amiselimod Hydrochloride
Molecular Formula:	C19H30F3NO3.ClH
Canonical SMILES:	CCCCCCCOc1ccc(cc1C(F)(F)F)CCC(CO)(CO)N.Cl
Standard InCHI:	InChI=1S/C19H30F3NO3.ClH/c1-2-3-4-5-6-11-26-17-8-7-15(12-16(17)19(20,21)22)9-10-18(23,13-24)14-25;/h7-8,12,24-25H,2-6,9-11,13-14,23H2,1H3;1H
Standard InCHIKey:	GEDVJGOVRLHFQG-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3690

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	121
0.1-0.2	939
0.2-0.3	2985
0.3-0.4	9824
0.4-0.5	3575
0.5-0.6	7185
0.6-0.7	5772
0.7-0.8	485
0.8-0.85	4
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	0.8151	NPC470393
Intermediate Similarity	0.8067	NPC38079
Intermediate Similarity	0.8067	NPC108875
Intermediate Similarity	0.8065	NPC26524
Intermediate Similarity	0.7939	NPC328267
Intermediate Similarity	0.7857	NPC161696
Intermediate Similarity	0.7833	NPC192596
Intermediate Similarity	0.782	NPC81641
Intermediate Similarity	0.7778	NPC35344
Intermediate Similarity	0.7778	NPC141003
Intermediate Similarity	0.775	NPC51633
Intermediate Similarity	0.7742	NPC474272
Intermediate Similarity	0.7731	NPC100870
Intermediate Similarity	0.7727	NPC150026
Intermediate Similarity	0.7724	NPC194034
Intermediate Similarity	0.7692	NPC32152
Intermediate Similarity	0.7687	NPC320242
Intermediate Similarity	0.7687	NPC141739
Intermediate Similarity	0.7687	NPC136112
Intermediate Similarity	0.7661	NPC97811
Intermediate Similarity	0.7647	NPC274717
Intermediate Similarity	0.7634	NPC232295
Intermediate Similarity	0.7634	NPC474131
Intermediate Similarity	0.763	NPC276212
Intermediate Similarity	0.7615	NPC283616
Intermediate Similarity	0.7612	NPC86502
Intermediate Similarity	0.7612	NPC197351
Intermediate Similarity	0.7612	NPC106914
Intermediate Similarity	0.7612	NPC246648
Intermediate Similarity	0.7612	NPC134195
Intermediate Similarity	0.7581	NPC186469
Intermediate Similarity	0.7561	NPC8302
Intermediate Similarity	0.7561	NPC42383
Intermediate Similarity	0.7556	NPC17809
Intermediate Similarity	0.7556	NPC103420
Intermediate Similarity	0.7556	NPC285040
Intermediate Similarity	0.7556	NPC102540
Intermediate Similarity	0.7556	NPC188022
Intermediate Similarity	0.754	NPC46844
Intermediate Similarity	0.7538	NPC142042
Intermediate Similarity	0.7519	NPC473718
Intermediate Similarity	0.7518	NPC53986
Intermediate Similarity	0.7518	NPC38664
Intermediate Similarity	0.75	NPC113457
Intermediate Similarity	0.75	NPC321133
Intermediate Similarity	0.75	NPC263835
Intermediate Similarity	0.7482	NPC97870
Intermediate Similarity	0.7482	NPC307123
Intermediate Similarity	0.7482	NPC103799
Intermediate Similarity	0.7482	NPC247018
Intermediate Similarity	0.7481	NPC131118
Intermediate Similarity	0.7464	NPC134360
Intermediate Similarity	0.7464	NPC93962
Intermediate Similarity	0.7463	NPC46586
Intermediate Similarity	0.7463	NPC188997
Intermediate Similarity	0.7463	NPC36016
Intermediate Similarity	0.7463	NPC152946
Intermediate Similarity	0.7463	NPC204535
Intermediate Similarity	0.7463	NPC100099
Intermediate Similarity	0.7462	NPC69539
Intermediate Similarity	0.7445	NPC149796
Intermediate Similarity	0.7445	NPC473993
Intermediate Similarity	0.7444	NPC131868
Intermediate Similarity	0.7438	NPC128723
Intermediate Similarity	0.7438	NPC471576
Intermediate Similarity	0.7429	NPC230219
Intermediate Similarity	0.7426	NPC4286
Intermediate Similarity	0.7426	NPC76119
Intermediate Similarity	0.7422	NPC165646
Intermediate Similarity	0.7422	NPC199462
Intermediate Similarity	0.7419	NPC473855
Intermediate Similarity	0.7407	NPC76465
Intermediate Similarity	0.7407	NPC474130
Intermediate Similarity	0.7407	NPC38761
Intermediate Similarity	0.7407	NPC261992
Intermediate Similarity	0.7405	NPC238176
Intermediate Similarity	0.7405	NPC187993
Intermediate Similarity	0.7405	NPC183154
Intermediate Similarity	0.7405	NPC263754
Intermediate Similarity	0.7402	NPC473809
Intermediate Similarity	0.7402	NPC137685
Intermediate Similarity	0.7398	NPC305205
Intermediate Similarity	0.7388	NPC476633
Intermediate Similarity	0.7388	NPC251259
Intermediate Similarity	0.7388	NPC54972
Intermediate Similarity	0.7381	NPC201959
Intermediate Similarity	0.7381	NPC241549
Intermediate Similarity	0.7381	NPC75440
Intermediate Similarity	0.7376	NPC31849
Intermediate Similarity	0.7376	NPC26394
Intermediate Similarity	0.7372	NPC50315
Intermediate Similarity	0.7372	NPC283049
Intermediate Similarity	0.7372	NPC26879
Intermediate Similarity	0.7372	NPC230479
Intermediate Similarity	0.7364	NPC90903
Intermediate Similarity	0.736	NPC326801
Intermediate Similarity	0.736	NPC92623
Intermediate Similarity	0.736	NPC135464
Intermediate Similarity	0.7357	NPC129106
Intermediate Similarity	0.7357	NPC118114
Intermediate Similarity	0.7357	NPC470392
Intermediate Similarity	0.7357	NPC293203
Intermediate Similarity	0.7357	NPC118683
Intermediate Similarity	0.7357	NPC12875
Intermediate Similarity	0.7357	NPC244888
Intermediate Similarity	0.7357	NPC280653
Intermediate Similarity	0.7357	NPC300875
Intermediate Similarity	0.7357	NPC129784
Intermediate Similarity	0.7357	NPC268917
Intermediate Similarity	0.7357	NPC206224
Intermediate Similarity	0.7357	NPC236014
Intermediate Similarity	0.7357	NPC164804
Intermediate Similarity	0.7357	NPC207892
Intermediate Similarity	0.7357	NPC17343
Intermediate Similarity	0.7357	NPC228369
Intermediate Similarity	0.7357	NPC150011
Intermediate Similarity	0.7357	NPC211413
Intermediate Similarity	0.7357	NPC476166
Intermediate Similarity	0.7357	NPC68205
Intermediate Similarity	0.7357	NPC164574
Intermediate Similarity	0.7357	NPC196765
Intermediate Similarity	0.7355	NPC95755
Intermediate Similarity	0.7353	NPC95733
Intermediate Similarity	0.7353	NPC62101
Intermediate Similarity	0.7348	NPC474214
Intermediate Similarity	0.7344	NPC55300
Intermediate Similarity	0.7344	NPC21890
Intermediate Similarity	0.7343	NPC318591
Intermediate Similarity	0.7343	NPC231163
Intermediate Similarity	0.7338	NPC939
Intermediate Similarity	0.7328	NPC85292
Intermediate Similarity	0.7328	NPC54507
Intermediate Similarity	0.7328	NPC229147
Intermediate Similarity	0.7313	NPC129176
Intermediate Similarity	0.7313	NPC318357
Intermediate Similarity	0.731	NPC204546
Intermediate Similarity	0.7308	NPC235250
Intermediate Similarity	0.7305	NPC18842
Intermediate Similarity	0.7305	NPC13005
Intermediate Similarity	0.7302	NPC251306
Intermediate Similarity	0.7302	NPC233320
Intermediate Similarity	0.7299	NPC131397
Intermediate Similarity	0.7299	NPC476254
Intermediate Similarity	0.7299	NPC29477
Intermediate Similarity	0.7293	NPC163036
Intermediate Similarity	0.7293	NPC59561
Intermediate Similarity	0.7293	NPC43275
Intermediate Similarity	0.7293	NPC311595
Intermediate Similarity	0.7293	NPC24474
Intermediate Similarity	0.7293	NPC474320
Intermediate Similarity	0.7293	NPC295259
Intermediate Similarity	0.7293	NPC172253
Intermediate Similarity	0.7287	NPC98372
Intermediate Similarity	0.7287	NPC474920
Intermediate Similarity	0.7286	NPC329595
Intermediate Similarity	0.7286	NPC470225
Intermediate Similarity	0.7286	NPC27187
Intermediate Similarity	0.7286	NPC249425
Intermediate Similarity	0.7286	NPC326599
Intermediate Similarity	0.728	NPC233396
Intermediate Similarity	0.728	NPC154899
Intermediate Similarity	0.7279	NPC13020
Intermediate Similarity	0.7279	NPC140359
Intermediate Similarity	0.7279	NPC474160
Intermediate Similarity	0.7273	NPC120075
Intermediate Similarity	0.7273	NPC164386
Intermediate Similarity	0.7266	NPC283079
Intermediate Similarity	0.7266	NPC185066
Intermediate Similarity	0.7259	NPC193364
Intermediate Similarity	0.7259	NPC127389
Intermediate Similarity	0.7259	NPC211992
Intermediate Similarity	0.7259	NPC290451
Intermediate Similarity	0.7259	NPC212965
Intermediate Similarity	0.7254	NPC77196
Intermediate Similarity	0.7254	NPC92805
Intermediate Similarity	0.7254	NPC85435
Intermediate Similarity	0.7252	NPC301321
Intermediate Similarity	0.7252	NPC464
Intermediate Similarity	0.7252	NPC185541
Intermediate Similarity	0.7239	NPC258979
Intermediate Similarity	0.7239	NPC93398
Intermediate Similarity	0.7239	NPC8283
Intermediate Similarity	0.7239	NPC193193
Intermediate Similarity	0.7234	NPC181497
Intermediate Similarity	0.7234	NPC271945
Intermediate Similarity	0.7227	NPC321956
Intermediate Similarity	0.7226	NPC293701
Intermediate Similarity	0.7226	NPC114901
Intermediate Similarity	0.7226	NPC276962
Intermediate Similarity	0.7226	NPC159132
Intermediate Similarity	0.7226	NPC48990
Intermediate Similarity	0.7226	NPC147896
Intermediate Similarity	0.7226	NPC190086
Intermediate Similarity	0.7222	NPC38099
Intermediate Similarity	0.7222	NPC54743
Intermediate Similarity	0.7222	NPC177160
Intermediate Similarity	0.7222	NPC10737
Intermediate Similarity	0.7222	NPC156502
Intermediate Similarity	0.7222	NPC209985
Intermediate Similarity	0.7222	NPC263367

Drug Structure

NPD3690 OpenBabel08211703112D 31 30 0 0 0 0 0 0 0 0999 V2000 0.5000 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7942 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9641 -4.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -4.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -1.6340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7622 -7.6795 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -0.7679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7942 -1.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2942 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 15 1 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 10 18 1 0 0 0 0 11 26 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 18 1 0 0 0 0 13 24 1 0 0 0 0 14 18 1 0 0 0 0 14 25 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 26 1 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 23 28 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	377.22
ALogP	-2.0473
MLogP	2.78
XLogP	4.976
HDA	3
HBD	3
Rotatable Bonds	20
TPSA	75.71
RO5 Violation	1