NPASS drugs

Drug Information

Drug ID:	NPD4484
Drug Name:	GlyT1 PET radiotracers (schizophrenia), Merck & Co
Molecular Formula:	C21H24Cl2FN3O3S
Canonical SMILES:	CCCS(=O)(=O)N1CCC(CC1)(CN=C(c1ccc(cc1Cl)Cl)O)c1cccc(n1)[18F]
Standard InCHI:	InChI=1S/C21H24Cl2FN3O3S/c1-2-12-31(29,30)27-10-8-21(9-11-27,18-4-3-5-19(24)26-18)14-25-20(28)16-7-6-15(22)13-17(16)23/h3-7,13H,2,8-12,14H2,1H3,(H,25,28)/i24-1
Standard InCHIKey:	VFUYRAIYZIADKB-MIGPCILRSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4484

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	315
0.1-0.2	2686
0.2-0.3	10232
0.3-0.4	12431
0.4-0.5	3135
0.5-0.6	1829
0.6-0.7	260
0.7-0.8	2
0.8-0.85	0
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	0.7105	NPC133306
Intermediate Similarity	0.7076	NPC471312
Remote Similarity	0.6994	NPC32002
Remote Similarity	0.6994	NPC315348
Remote Similarity	0.6952	NPC158129
Remote Similarity	0.6919	NPC471178
Remote Similarity	0.6902	NPC124542
Remote Similarity	0.6902	NPC59779
Remote Similarity	0.6902	NPC471177
Remote Similarity	0.6885	NPC84508
Remote Similarity	0.6809	NPC116961
Remote Similarity	0.6774	NPC476118
Remote Similarity	0.6771	NPC232340
Remote Similarity	0.6754	NPC150048
Remote Similarity	0.6754	NPC203754
Remote Similarity	0.6754	NPC134586
Remote Similarity	0.6737	NPC471294
Remote Similarity	0.6719	NPC293472
Remote Similarity	0.6719	NPC211997
Remote Similarity	0.6701	NPC192270
Remote Similarity	0.6667	NPC288785
Remote Similarity	0.6649	NPC259545
Remote Similarity	0.6631	NPC47298
Remote Similarity	0.6631	NPC315214
Remote Similarity	0.6629	NPC60553
Remote Similarity	0.6596	NPC159319
Remote Similarity	0.6596	NPC32028
Remote Similarity	0.6596	NPC97367
Remote Similarity	0.6593	NPC288445
Remote Similarity	0.659	NPC256893
Remote Similarity	0.6559	NPC129721
Remote Similarity	0.655	NPC471311
Remote Similarity	0.655	NPC278451
Remote Similarity	0.655	NPC471313
Remote Similarity	0.6526	NPC98187
Remote Similarity	0.6505	NPC476464
Remote Similarity	0.6505	NPC141353
Remote Similarity	0.6503	NPC37548
Remote Similarity	0.6492	NPC44161
Remote Similarity	0.6492	NPC317430
Remote Similarity	0.6489	NPC81229
Remote Similarity	0.6489	NPC255229
Remote Similarity	0.6484	NPC161292
Remote Similarity	0.6477	NPC34508
Remote Similarity	0.6462	NPC326575
Remote Similarity	0.6458	NPC126481
Remote Similarity	0.6455	NPC177404
Remote Similarity	0.6429	NPC133261
Remote Similarity	0.6425	NPC280853
Remote Similarity	0.6417	NPC285469
Remote Similarity	0.6413	NPC187951
Remote Similarity	0.6409	NPC477890
Remote Similarity	0.6402	NPC131718
Remote Similarity	0.6396	NPC222592
Remote Similarity	0.6396	NPC168486
Remote Similarity	0.6389	NPC245657
Remote Similarity	0.6389	NPC285016
Remote Similarity	0.6386	NPC471593
Remote Similarity	0.6382	NPC472294
Remote Similarity	0.6377	NPC476175
Remote Similarity	0.6374	NPC242556
Remote Similarity	0.6369	NPC471596
Remote Similarity	0.6364	NPC38736
Remote Similarity	0.6364	NPC470507
Remote Similarity	0.6358	NPC212125
Remote Similarity	0.6345	NPC270009
Remote Similarity	0.6344	NPC153769
Remote Similarity	0.6337	NPC183805
Remote Similarity	0.6335	NPC473057
Remote Similarity	0.6333	NPC104483
Remote Similarity	0.6327	NPC472122
Remote Similarity	0.6327	NPC24594
Remote Similarity	0.6319	NPC20144
Remote Similarity	0.6316	NPC98864
Remote Similarity	0.6316	NPC25899
Remote Similarity	0.631	NPC26872
Remote Similarity	0.6308	NPC472123
Remote Similarity	0.6307	NPC324611
Remote Similarity	0.6296	NPC26850
Remote Similarity	0.6294	NPC283152
Remote Similarity	0.6284	NPC471598
Remote Similarity	0.6284	NPC471323
Remote Similarity	0.6283	NPC16667
Remote Similarity	0.6277	NPC207726
Remote Similarity	0.6269	NPC41717
Remote Similarity	0.6268	NPC249040
Remote Similarity	0.6263	NPC472443
Remote Similarity	0.6257	NPC328029
Remote Similarity	0.625	NPC19679
Remote Similarity	0.625	NPC81561
Remote Similarity	0.625	NPC102423
Remote Similarity	0.625	NPC248782
Remote Similarity	0.625	NPC102008
Remote Similarity	0.625	NPC243058
Remote Similarity	0.6244	NPC288943
Remote Similarity	0.6237	NPC124005
Remote Similarity	0.6231	NPC187827
Remote Similarity	0.6231	NPC472105
Remote Similarity	0.6231	NPC15840
Remote Similarity	0.623	NPC470403
Remote Similarity	0.623	NPC470404
Remote Similarity	0.623	NPC470394
Remote Similarity	0.623	NPC322644
Remote Similarity	0.623	NPC477977
Remote Similarity	0.6224	NPC313791
Remote Similarity	0.6223	NPC25008
Remote Similarity	0.6223	NPC259644
Remote Similarity	0.6223	NPC469760
Remote Similarity	0.6223	NPC73952
Remote Similarity	0.6223	NPC469765
Remote Similarity	0.6223	NPC469763
Remote Similarity	0.6223	NPC469786
Remote Similarity	0.6215	NPC61637
Remote Similarity	0.6214	NPC329541
Remote Similarity	0.6214	NPC45850
Remote Similarity	0.6212	NPC248454
Remote Similarity	0.6211	NPC469897
Remote Similarity	0.6205	NPC473764
Remote Similarity	0.6205	NPC314940
Remote Similarity	0.6198	NPC48192
Remote Similarity	0.6193	NPC189812
Remote Similarity	0.6193	NPC329688
Remote Similarity	0.619	NPC212376
Remote Similarity	0.619	NPC70922
Remote Similarity	0.619	NPC80597
Remote Similarity	0.619	NPC75540
Remote Similarity	0.619	NPC471458
Remote Similarity	0.619	NPC148140
Remote Similarity	0.619	NPC211572
Remote Similarity	0.6188	NPC471594
Remote Similarity	0.6188	NPC476319
Remote Similarity	0.6181	NPC248462
Remote Similarity	0.618	NPC184437
Remote Similarity	0.6178	NPC67056
Remote Similarity	0.6173	NPC105758
Remote Similarity	0.6173	NPC476686
Remote Similarity	0.6173	NPC476688
Remote Similarity	0.6171	NPC306397
Remote Similarity	0.617	NPC470233
Remote Similarity	0.6169	NPC472109
Remote Similarity	0.6169	NPC139291
Remote Similarity	0.6169	NPC472110
Remote Similarity	0.6169	NPC472108
Remote Similarity	0.6169	NPC472444
Remote Similarity	0.6169	NPC48938
Remote Similarity	0.6167	NPC29702
Remote Similarity	0.6166	NPC469541
Remote Similarity	0.6166	NPC311276
Remote Similarity	0.6166	NPC78375
Remote Similarity	0.6166	NPC476446
Remote Similarity	0.6166	NPC469813
Remote Similarity	0.6162	NPC470395
Remote Similarity	0.6158	NPC90415
Remote Similarity	0.6154	NPC278874
Remote Similarity	0.615	NPC165349
Remote Similarity	0.615	NPC329708
Remote Similarity	0.615	NPC274291
Remote Similarity	0.615	NPC47059
Remote Similarity	0.615	NPC118832
Remote Similarity	0.615	NPC264166
Remote Similarity	0.6146	NPC3715
Remote Similarity	0.6143	NPC32200
Remote Similarity	0.6142	NPC208060
Remote Similarity	0.614	NPC477111
Remote Similarity	0.6139	NPC207851
Remote Similarity	0.6139	NPC470003
Remote Similarity	0.6139	NPC203635
Remote Similarity	0.6133	NPC314102
Remote Similarity	0.6133	NPC251722
Remote Similarity	0.6132	NPC328596
Remote Similarity	0.6132	NPC328318
Remote Similarity	0.6129	NPC129042
Remote Similarity	0.6126	NPC469762
Remote Similarity	0.6126	NPC316910
Remote Similarity	0.6122	NPC280548
Remote Similarity	0.612	NPC2949
Remote Similarity	0.6119	NPC477891
Remote Similarity	0.6118	NPC54102
Remote Similarity	0.6118	NPC162689
Remote Similarity	0.6117	NPC24678
Remote Similarity	0.6117	NPC105818
Remote Similarity	0.6114	NPC224632
Remote Similarity	0.6114	NPC476140
Remote Similarity	0.6114	NPC194881
Remote Similarity	0.6111	NPC312872
Remote Similarity	0.6103	NPC108469
Remote Similarity	0.6103	NPC49954
Remote Similarity	0.6103	NPC474561
Remote Similarity	0.61	NPC72980
Remote Similarity	0.6098	NPC46413
Remote Similarity	0.6096	NPC257142
Remote Similarity	0.6096	NPC21605
Remote Similarity	0.6095	NPC265576
Remote Similarity	0.6094	NPC477591
Remote Similarity	0.6092	NPC122718
Remote Similarity	0.6089	NPC159125
Remote Similarity	0.6089	NPC163055
Remote Similarity	0.6087	NPC324149
Remote Similarity	0.6082	NPC472587
Remote Similarity	0.608	NPC165370

Drug Structure

NPD4484 OpenBabel08211705262D 32 34 0 0 0 0 0 0 0 0999 V2000 1.7321 -1.0000 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 -5.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 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 -7.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1962 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.4641 -3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.7321 3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.5981 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 18 1 0 0 0 0 5 19 2 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 8 21 1 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 10 27 1 0 0 0 0 11 27 1 0 0 0 0 12 31 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 21 1 0 0 0 0 14 25 1 0 0 0 0 15 22 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 23 1 0 0 0 0 18 21 1 0 0 0 0 18 26 2 0 0 0 0 19 24 1 0 0 0 0 19 26 1 0 0 0 0 20 25 2 3 0 0 0 20 28 1 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 29 31 2 0 0 0 0 30 31 2 0 0 0 0 M ISO 1 24 18 M END $$$$

External Identifiers

TTD	DIB000235
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	487.09
ALogP	0.4332
MLogP	2.67
XLogP	4.914
HDA	6
HBD	1
Rotatable Bonds	12
TPSA	91.24
RO5 Violation	0