NPASS drugs

Drug Information

Drug ID:	NPD6178
Drug Name:	Pradigastat
Molecular Formula:	C25H24F3N3O2
Canonical SMILES:	OC(=O)C[C@@H]1CC[C@H](CC1)c1ccc(cc1)c1ccc(cn1)Nc1ccc(nc1)C(F)(F)F
Standard InCHI:	InChI=1S/C25H24F3N3O2/c26-25(27,28)23-12-10-21(15-30-23)31-20-9-11-22(29-14-20)19-7-5-18(6-8-19)17-3-1-16(2-4-17)13-24(32)33/h5-12,14-17,31H,1-4,13H2,(H,32,33)/t16-,17-
Standard InCHIKey:	GXALXAKNHIROPE-QAQDUYKDSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6178

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	239
0.1-0.2	1376
0.2-0.3	9044
0.3-0.4	14840
0.4-0.5	2582
0.5-0.6	1317
0.6-0.7	1196
0.7-0.8	294
0.8-0.85	2
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	0.8324	NPC62749
Intermediate Similarity	0.809	NPC213468
Intermediate Similarity	0.7935	NPC321708
Intermediate Similarity	0.7898	NPC78020
Intermediate Similarity	0.7821	NPC469938
Intermediate Similarity	0.7821	NPC203468
Intermediate Similarity	0.7821	NPC110500
Intermediate Similarity	0.7821	NPC149155
Intermediate Similarity	0.7789	NPC474916
Intermediate Similarity	0.7778	NPC267885
Intermediate Similarity	0.7765	NPC477976
Intermediate Similarity	0.7742	NPC175474
Intermediate Similarity	0.774	NPC56233
Intermediate Similarity	0.773	NPC94752
Intermediate Similarity	0.7717	NPC467063
Intermediate Similarity	0.7692	NPC248041
Intermediate Similarity	0.7692	NPC283219
Intermediate Similarity	0.7692	NPC126709
Intermediate Similarity	0.7688	NPC234078
Intermediate Similarity	0.7688	NPC221100
Intermediate Similarity	0.7674	NPC470233
Intermediate Similarity	0.7637	NPC111275
Intermediate Similarity	0.7634	NPC235684
Intermediate Similarity	0.7622	NPC228835
Intermediate Similarity	0.7604	NPC50503
Intermediate Similarity	0.7602	NPC238457
Intermediate Similarity	0.7598	NPC63751
Intermediate Similarity	0.7596	NPC55772
Intermediate Similarity	0.7541	NPC145885
Intermediate Similarity	0.7541	NPC84827
Intermediate Similarity	0.7541	NPC14113
Intermediate Similarity	0.7541	NPC15573
Intermediate Similarity	0.7541	NPC217372
Intermediate Similarity	0.7541	NPC183662
Intermediate Similarity	0.7541	NPC157583
Intermediate Similarity	0.7537	NPC473310
Intermediate Similarity	0.7529	NPC325903
Intermediate Similarity	0.7529	NPC469786
Intermediate Similarity	0.7529	NPC73952
Intermediate Similarity	0.7529	NPC469763
Intermediate Similarity	0.7529	NPC469765
Intermediate Similarity	0.7529	NPC25008
Intermediate Similarity	0.7529	NPC259644
Intermediate Similarity	0.7529	NPC469760
Intermediate Similarity	0.7526	NPC79129
Intermediate Similarity	0.7526	NPC313985
Intermediate Similarity	0.7526	NPC195461
Intermediate Similarity	0.7526	NPC81654
Intermediate Similarity	0.7526	NPC249150
Intermediate Similarity	0.7526	NPC49196
Intermediate Similarity	0.7513	NPC265576
Intermediate Similarity	0.7513	NPC52557
Intermediate Similarity	0.75	NPC472323
Intermediate Similarity	0.75	NPC469762
Intermediate Similarity	0.75	NPC219336
Intermediate Similarity	0.75	NPC476491
Intermediate Similarity	0.7486	NPC212376
Intermediate Similarity	0.7486	NPC70922
Intermediate Similarity	0.7486	NPC75540
Intermediate Similarity	0.7486	NPC80597
Intermediate Similarity	0.7486	NPC211572
Intermediate Similarity	0.7473	NPC143533
Intermediate Similarity	0.7461	NPC227582
Intermediate Similarity	0.746	NPC102338
Intermediate Similarity	0.746	NPC111602
Intermediate Similarity	0.746	NPC196251
Intermediate Similarity	0.746	NPC63199
Intermediate Similarity	0.7459	NPC15840
Intermediate Similarity	0.7446	NPC59269
Intermediate Similarity	0.7444	NPC49954
Intermediate Similarity	0.7444	NPC474561
Intermediate Similarity	0.7443	NPC469785
Intermediate Similarity	0.7442	NPC63545
Intermediate Similarity	0.7435	NPC216550
Intermediate Similarity	0.743	NPC271797
Intermediate Similarity	0.743	NPC21174
Intermediate Similarity	0.7424	NPC472064
Intermediate Similarity	0.7419	NPC191415
Intermediate Similarity	0.7419	NPC71037
Intermediate Similarity	0.7409	NPC245916
Intermediate Similarity	0.7407	NPC17059
Intermediate Similarity	0.7405	NPC11126
Intermediate Similarity	0.7405	NPC248462
Intermediate Similarity	0.7399	NPC470111
Intermediate Similarity	0.7399	NPC179787
Intermediate Similarity	0.7399	NPC201380
Intermediate Similarity	0.7399	NPC469811
Intermediate Similarity	0.7391	NPC280852
Intermediate Similarity	0.7382	NPC473763
Intermediate Similarity	0.7382	NPC117244
Intermediate Similarity	0.738	NPC102755
Intermediate Similarity	0.738	NPC48938
Intermediate Similarity	0.7366	NPC281049
Intermediate Similarity	0.736	NPC57398
Intermediate Similarity	0.736	NPC476874
Intermediate Similarity	0.7358	NPC195239
Intermediate Similarity	0.7358	NPC157828
Intermediate Similarity	0.7356	NPC321911
Intermediate Similarity	0.7354	NPC315555
Intermediate Similarity	0.7351	NPC237188
Intermediate Similarity	0.7348	NPC160105
Intermediate Similarity	0.7347	NPC252338
Intermediate Similarity	0.7344	NPC47190
Intermediate Similarity	0.7344	NPC324149
Intermediate Similarity	0.734	NPC472119
Intermediate Similarity	0.7337	NPC475288
Intermediate Similarity	0.7333	NPC311276
Intermediate Similarity	0.7333	NPC478182
Intermediate Similarity	0.7333	NPC478184
Intermediate Similarity	0.732	NPC11445
Intermediate Similarity	0.7318	NPC279918
Intermediate Similarity	0.7317	NPC469727
Intermediate Similarity	0.7313	NPC478158
Intermediate Similarity	0.7308	NPC317430
Intermediate Similarity	0.7308	NPC201700
Intermediate Similarity	0.7306	NPC326422
Intermediate Similarity	0.7302	NPC308931
Intermediate Similarity	0.7302	NPC15102
Intermediate Similarity	0.7302	NPC99939
Intermediate Similarity	0.7297	NPC150048
Intermediate Similarity	0.7297	NPC203754
Intermediate Similarity	0.7291	NPC75634
Intermediate Similarity	0.7286	NPC473376
Intermediate Similarity	0.7283	NPC472123
Intermediate Similarity	0.7283	NPC314372
Intermediate Similarity	0.7282	NPC272483
Intermediate Similarity	0.7278	NPC314102
Intermediate Similarity	0.7278	NPC478185
Intermediate Similarity	0.7278	NPC282231
Intermediate Similarity	0.7278	NPC251722
Intermediate Similarity	0.7277	NPC255909
Intermediate Similarity	0.7277	NPC213629
Intermediate Similarity	0.7273	NPC229893
Intermediate Similarity	0.7273	NPC328596
Intermediate Similarity	0.7273	NPC328318
Intermediate Similarity	0.7273	NPC472069
Intermediate Similarity	0.7273	NPC472063
Intermediate Similarity	0.7273	NPC472062
Intermediate Similarity	0.7273	NPC469896
Intermediate Similarity	0.7264	NPC266249
Intermediate Similarity	0.7263	NPC92796
Intermediate Similarity	0.7263	NPC135141
Intermediate Similarity	0.7263	NPC293487
Intermediate Similarity	0.7263	NPC478077
Intermediate Similarity	0.7258	NPC151939
Intermediate Similarity	0.7254	NPC272458
Intermediate Similarity	0.725	NPC472065
Intermediate Similarity	0.7245	NPC67288
Intermediate Similarity	0.7245	NPC131887
Intermediate Similarity	0.7245	NPC34837
Intermediate Similarity	0.724	NPC472112
Intermediate Similarity	0.7238	NPC317105
Intermediate Similarity	0.7233	NPC27041
Intermediate Similarity	0.7231	NPC128244
Intermediate Similarity	0.7228	NPC472070
Intermediate Similarity	0.7225	NPC278434
Intermediate Similarity	0.722	NPC478157
Intermediate Similarity	0.7216	NPC40070
Intermediate Similarity	0.7214	NPC54420
Intermediate Similarity	0.7214	NPC473362
Intermediate Similarity	0.7214	NPC166492
Intermediate Similarity	0.7214	NPC477065
Intermediate Similarity	0.7211	NPC280290
Intermediate Similarity	0.7208	NPC293917
Intermediate Similarity	0.7207	NPC129721
Intermediate Similarity	0.7207	NPC236711
Intermediate Similarity	0.7202	NPC472097
Intermediate Similarity	0.7198	NPC477975
Intermediate Similarity	0.7196	NPC472109
Intermediate Similarity	0.7196	NPC472110
Intermediate Similarity	0.7194	NPC262898
Intermediate Similarity	0.7194	NPC167710
Intermediate Similarity	0.7192	NPC123839
Intermediate Similarity	0.7189	NPC161861
Intermediate Similarity	0.7189	NPC314603
Intermediate Similarity	0.7188	NPC103119
Intermediate Similarity	0.7186	NPC193761
Intermediate Similarity	0.7186	NPC476073
Intermediate Similarity	0.7182	NPC225018
Intermediate Similarity	0.7182	NPC470203
Intermediate Similarity	0.7181	NPC300688
Intermediate Similarity	0.7181	NPC24864
Intermediate Similarity	0.7179	NPC19692
Intermediate Similarity	0.7179	NPC289299
Intermediate Similarity	0.7179	NPC220151
Intermediate Similarity	0.7179	NPC57994
Intermediate Similarity	0.7172	NPC312870
Intermediate Similarity	0.7172	NPC199851
Intermediate Similarity	0.7172	NPC128265
Intermediate Similarity	0.7172	NPC254240
Intermediate Similarity	0.7172	NPC294909
Intermediate Similarity	0.7171	NPC317752
Intermediate Similarity	0.7168	NPC190296
Intermediate Similarity	0.7166	NPC64436
Intermediate Similarity	0.7165	NPC472113
Intermediate Similarity	0.7164	NPC317373
Intermediate Similarity	0.7158	NPC478183
Intermediate Similarity	0.7158	NPC54988
Intermediate Similarity	0.7158	NPC472294
Intermediate Similarity	0.7158	NPC258480

Drug Structure

NPD6178 OpenBabel08211709092D 35 38 0 0 1 0 0 0 0 0999 V2000 -9.5263 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -3.0000 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 -7.7942 -2.5000 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 -6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 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 -10.3923 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 C 0 0 0 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 -9.5263 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7942 -1.5000 0.0000 C 0 0 1 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 -5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 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 -4.3301 0.5000 0.0000 C 0 0 0 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 -10.3923 -4.0000 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 2.7321 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 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 -1.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 16 1 0 0 0 0 2 4 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 17 1 0 0 0 0 5 7 1 0 0 0 0 5 18 2 0 0 0 0 6 8 2 0 0 0 0 6 18 1 0 0 0 0 7 19 2 0 0 0 0 8 19 1 0 0 0 0 9 11 2 0 0 0 0 9 20 1 0 0 0 0 10 12 2 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 20 2 0 0 0 0 14 29 1 0 0 0 0 15 21 2 0 0 0 0 15 30 1 0 0 0 0 16 13 1 1 0 0 0 17 18 1 6 0 0 0 19 22 1 0 0 0 0 20 31 1 0 0 0 0 21 31 1 0 0 0 0 22 29 2 0 0 0 0 23 25 1 0 0 0 0 23 30 2 0 0 0 0 24 32 2 0 0 0 0 24 33 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 31 34 1 0 0 0 0 33 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL001784
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	455.18
ALogP	0.8829
MLogP	3.33
XLogP	8.147
HDA	5
HBD	2
Rotatable Bonds	11
TPSA	75.11
RO5 Violation	1