NPASS drugs

Drug Information

Drug ID:	NPD3974
Drug Name:	Eliprodil
Molecular Formula:	C20H23ClFNO
Canonical SMILES:	Fc1ccc(cc1)CC1CCN(CC1)CC(c1ccc(cc1)Cl)O
Standard InCHI:	InChI=1S/C20H23ClFNO/c21-18-5-3-17(4-6-18)20(24)14-23-11-9-16(10-12-23)13-15-1-7-19(22)8-2-15/h1-8,16,20,24H,9-14H2
Standard InCHIKey:	GGUSQTSTQSHJAH-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3974

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	124
0.1-0.2	908
0.2-0.3	3223
0.3-0.4	10295
0.4-0.5	12576
0.5-0.6	3488
0.6-0.7	260
0.7-0.8	14
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	0.8067	NPC292758
Intermediate Similarity	0.8067	NPC65855
Intermediate Similarity	0.7692	NPC214200
Intermediate Similarity	0.7692	NPC307020
Intermediate Similarity	0.7692	NPC228400
Intermediate Similarity	0.7536	NPC316906
Intermediate Similarity	0.7333	NPC327226
Intermediate Similarity	0.7213	NPC147000
Intermediate Similarity	0.7213	NPC304761
Intermediate Similarity	0.7213	NPC150254
Intermediate Similarity	0.7213	NPC226778
Intermediate Similarity	0.7164	NPC285394
Intermediate Similarity	0.7154	NPC211551
Intermediate Similarity	0.7119	NPC20142
Intermediate Similarity	0.7119	NPC215351
Intermediate Similarity	0.7107	NPC316797
Remote Similarity	0.6992	NPC326232
Remote Similarity	0.6942	NPC290515
Remote Similarity	0.6942	NPC226096
Remote Similarity	0.6942	NPC303611
Remote Similarity	0.6942	NPC164514
Remote Similarity	0.6942	NPC108606
Remote Similarity	0.6879	NPC313663
Remote Similarity	0.6855	NPC471310
Remote Similarity	0.6797	NPC24777
Remote Similarity	0.6783	NPC474811
Remote Similarity	0.6783	NPC260045
Remote Similarity	0.6783	NPC9687
Remote Similarity	0.6783	NPC475598
Remote Similarity	0.6783	NPC90194
Remote Similarity	0.6783	NPC293377
Remote Similarity	0.6783	NPC476102
Remote Similarity	0.6783	NPC118099
Remote Similarity	0.6783	NPC151706
Remote Similarity	0.6783	NPC76785
Remote Similarity	0.6783	NPC79465
Remote Similarity	0.6783	NPC273907
Remote Similarity	0.6783	NPC474787
Remote Similarity	0.6783	NPC474855
Remote Similarity	0.6783	NPC475318
Remote Similarity	0.6783	NPC49577
Remote Similarity	0.6714	NPC469666
Remote Similarity	0.6696	NPC304538
Remote Similarity	0.6667	NPC283012
Remote Similarity	0.6667	NPC475199
Remote Similarity	0.6667	NPC255253
Remote Similarity	0.6638	NPC99482
Remote Similarity	0.662	NPC89769
Remote Similarity	0.662	NPC259665
Remote Similarity	0.662	NPC126859
Remote Similarity	0.6617	NPC10286
Remote Similarity	0.6617	NPC213
Remote Similarity	0.6614	NPC474559
Remote Similarity	0.6596	NPC8305
Remote Similarity	0.6596	NPC17374
Remote Similarity	0.6596	NPC268763
Remote Similarity	0.6596	NPC66177
Remote Similarity	0.6591	NPC474544
Remote Similarity	0.6591	NPC1986
Remote Similarity	0.6585	NPC33168
Remote Similarity	0.6579	NPC117180
Remote Similarity	0.6571	NPC65310
Remote Similarity	0.656	NPC289381
Remote Similarity	0.656	NPC155847
Remote Similarity	0.6549	NPC124802
Remote Similarity	0.6529	NPC265521
Remote Similarity	0.6525	NPC211237
Remote Similarity	0.6522	NPC99394
Remote Similarity	0.6522	NPC329319
Remote Similarity	0.6522	NPC103326
Remote Similarity	0.6522	NPC87299
Remote Similarity	0.6519	NPC137096
Remote Similarity	0.6496	NPC321133
Remote Similarity	0.6491	NPC184030
Remote Similarity	0.6491	NPC164449
Remote Similarity	0.6483	NPC132847
Remote Similarity	0.6483	NPC313352
Remote Similarity	0.648	NPC132078
Remote Similarity	0.648	NPC216468
Remote Similarity	0.648	NPC78119
Remote Similarity	0.648	NPC51333
Remote Similarity	0.6479	NPC40488
Remote Similarity	0.6466	NPC91452
Remote Similarity	0.6462	NPC24101
Remote Similarity	0.6462	NPC96224
Remote Similarity	0.6449	NPC316896
Remote Similarity	0.6444	NPC82963
Remote Similarity	0.6429	NPC294741
Remote Similarity	0.6429	NPC469457
Remote Similarity	0.6429	NPC213730
Remote Similarity	0.6423	NPC58674
Remote Similarity	0.6418	NPC471318
Remote Similarity	0.6417	NPC199567
Remote Similarity	0.6412	NPC145638
Remote Similarity	0.6412	NPC290566
Remote Similarity	0.6403	NPC169485
Remote Similarity	0.6403	NPC291027
Remote Similarity	0.6403	NPC317474
Remote Similarity	0.6403	NPC213126
Remote Similarity	0.6403	NPC84281
Remote Similarity	0.6397	NPC38458
Remote Similarity	0.6397	NPC311737
Remote Similarity	0.6383	NPC477249
Remote Similarity	0.6383	NPC95733
Remote Similarity	0.6383	NPC477248
Remote Similarity	0.6383	NPC62101
Remote Similarity	0.6379	NPC73637
Remote Similarity	0.6379	NPC121478
Remote Similarity	0.6378	NPC40258
Remote Similarity	0.6378	NPC91461
Remote Similarity	0.6378	NPC7686
Remote Similarity	0.6371	NPC21959
Remote Similarity	0.637	NPC244403
Remote Similarity	0.6364	NPC172128
Remote Similarity	0.6364	NPC474149
Remote Similarity	0.6364	NPC313981
Remote Similarity	0.6357	NPC243601
Remote Similarity	0.6345	NPC257390
Remote Similarity	0.6338	NPC29477
Remote Similarity	0.6336	NPC146096
Remote Similarity	0.6336	NPC153690
Remote Similarity	0.6328	NPC19856
Remote Similarity	0.6327	NPC473360
Remote Similarity	0.632	NPC311242
Remote Similarity	0.6319	NPC69496
Remote Similarity	0.6316	NPC269340
Remote Similarity	0.6303	NPC203076
Remote Similarity	0.6303	NPC93843
Remote Similarity	0.6301	NPC149379
Remote Similarity	0.6286	NPC109151
Remote Similarity	0.6281	NPC1793
Remote Similarity	0.6279	NPC323810
Remote Similarity	0.6279	NPC88267
Remote Similarity	0.6279	NPC113326
Remote Similarity	0.6279	NPC224610
Remote Similarity	0.6279	NPC194390
Remote Similarity	0.6268	NPC474479
Remote Similarity	0.6268	NPC474847
Remote Similarity	0.6267	NPC150712
Remote Similarity	0.626	NPC472980
Remote Similarity	0.626	NPC128645
Remote Similarity	0.626	NPC472979
Remote Similarity	0.626	NPC27252
Remote Similarity	0.625	NPC101139
Remote Similarity	0.6231	NPC154899
Remote Similarity	0.6231	NPC233396
Remote Similarity	0.6228	NPC66655
Remote Similarity	0.6214	NPC273830
Remote Similarity	0.6212	NPC149455
Remote Similarity	0.6212	NPC472982
Remote Similarity	0.6212	NPC64642
Remote Similarity	0.621	NPC471309
Remote Similarity	0.6197	NPC211218
Remote Similarity	0.6194	NPC245974
Remote Similarity	0.619	NPC233910
Remote Similarity	0.619	NPC245836
Remote Similarity	0.619	NPC473388
Remote Similarity	0.619	NPC289201
Remote Similarity	0.6187	NPC43275
Remote Similarity	0.6186	NPC172984
Remote Similarity	0.6183	NPC231705
Remote Similarity	0.6183	NPC135464
Remote Similarity	0.6183	NPC92623
Remote Similarity	0.6181	NPC218323
Remote Similarity	0.6181	NPC322366
Remote Similarity	0.6176	NPC118202
Remote Similarity	0.6174	NPC478140
Remote Similarity	0.617	NPC474862
Remote Similarity	0.6165	NPC258056
Remote Similarity	0.616	NPC151715
Remote Similarity	0.616	NPC76938
Remote Similarity	0.616	NPC206764
Remote Similarity	0.6154	NPC133050
Remote Similarity	0.6154	NPC4974
Remote Similarity	0.6149	NPC474473
Remote Similarity	0.6148	NPC153795
Remote Similarity	0.6148	NPC290353
Remote Similarity	0.6148	NPC42911
Remote Similarity	0.6143	NPC190663
Remote Similarity	0.6138	NPC103605
Remote Similarity	0.6138	NPC81092
Remote Similarity	0.6136	NPC142297
Remote Similarity	0.6134	NPC95429
Remote Similarity	0.6131	NPC317254
Remote Similarity	0.6124	NPC473371
Remote Similarity	0.6124	NPC51015
Remote Similarity	0.6118	NPC168861
Remote Similarity	0.6118	NPC83289
Remote Similarity	0.6118	NPC212850
Remote Similarity	0.6118	NPC189724
Remote Similarity	0.6116	NPC198747
Remote Similarity	0.6111	NPC26244
Remote Similarity	0.6111	NPC32714
Remote Similarity	0.6099	NPC314192
Remote Similarity	0.6094	NPC125732
Remote Similarity	0.6093	NPC193528
Remote Similarity	0.609	NPC262365
Remote Similarity	0.6087	NPC470544
Remote Similarity	0.6084	NPC328267
Remote Similarity	0.6083	NPC474354

Drug Structure

NPD3974 OpenBabel08211704332D 25 27 0 0 1 0 0 0 0 0999 V2000 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 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 2.5981 -2.5000 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 -1.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -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 -0.8660 -1.5000 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 -0.0000 -1.0000 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 0.5000 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 -1.7321 -1.0000 0.0000 C 0 0 3 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 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -5.5000 0.0000 F 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 2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 15 2 0 0 0 0 2 8 2 0 0 0 0 2 15 1 0 0 0 0 3 5 1 0 0 0 0 3 17 2 0 0 0 0 4 6 2 0 0 0 0 4 17 1 0 0 0 0 5 18 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 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 23 1 0 0 0 0 12 23 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 20 1 0 0 0 0 14 23 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 24 1 0 0 0 0 24 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC011295
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	60703
ChEBI
CAS Number

Drug Properties

Molecular Weight	347.15
ALogP	0.2004
MLogP	3.22
XLogP	5.514
HDA	2
HBD	1
Rotatable Bonds	8
TPSA	23.47
RO5 Violation	1