NPASS drugs

Drug Information

Drug ID:	NPD4368
Drug Name:	Radiprodil
Molecular Formula:	C21H20FN3O4
Canonical SMILES:	Fc1ccc(cc1)CC1CCN(CC1)C(=O)C(=O)Nc1ccc2c(c1)oc(n2)O
Standard InCHI:	InChI=1S/C21H20FN3O4/c22-15-3-1-13(2-4-15)11-14-7-9-25(10-8-14)20(27)19(26)23-16-5-6-17-18(12-16)29-21(28)24-17/h1-6,12,14H,7-11H2,(H,23,26)(H,24,28)
Standard InCHIKey:	GKGRZLGAQZPEHO-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4368

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	398
0.1-0.2	2930
0.2-0.3	9518
0.3-0.4	6303
0.4-0.5	8511
0.5-0.6	2190
0.6-0.7	956
0.7-0.8	84
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	0.7792	NPC194740
Intermediate Similarity	0.7719	NPC323969
Intermediate Similarity	0.7564	NPC66777
Intermediate Similarity	0.7564	NPC471762
Intermediate Similarity	0.7522	NPC288987
Intermediate Similarity	0.7512	NPC286195
Intermediate Similarity	0.75	NPC260434
Intermediate Similarity	0.7469	NPC165964
Intermediate Similarity	0.7468	NPC196718
Intermediate Similarity	0.7468	NPC102593
Intermediate Similarity	0.7467	NPC152768
Intermediate Similarity	0.7467	NPC148183
Intermediate Similarity	0.7459	NPC161801
Intermediate Similarity	0.7447	NPC257851
Intermediate Similarity	0.7435	NPC305984
Intermediate Similarity	0.7403	NPC303658
Intermediate Similarity	0.7397	NPC148889
Intermediate Similarity	0.7391	NPC322064
Intermediate Similarity	0.7344	NPC184680
Intermediate Similarity	0.732	NPC53534
Intermediate Similarity	0.7319	NPC122436
Intermediate Similarity	0.7314	NPC101350
Intermediate Similarity	0.7314	NPC470785
Intermediate Similarity	0.7309	NPC244543
Intermediate Similarity	0.73	NPC157931
Intermediate Similarity	0.7293	NPC146418
Intermediate Similarity	0.7291	NPC258048
Intermediate Similarity	0.7283	NPC152620
Intermediate Similarity	0.7277	NPC220851
Intermediate Similarity	0.7273	NPC235685
Intermediate Similarity	0.7253	NPC184408
Intermediate Similarity	0.7246	NPC314633
Intermediate Similarity	0.7243	NPC470784
Intermediate Similarity	0.7232	NPC207620
Intermediate Similarity	0.7229	NPC39500
Intermediate Similarity	0.7224	NPC196449
Intermediate Similarity	0.7224	NPC314222
Intermediate Similarity	0.7222	NPC208084
Intermediate Similarity	0.722	NPC329631
Intermediate Similarity	0.7215	NPC21638
Intermediate Similarity	0.7211	NPC303374
Intermediate Similarity	0.7206	NPC169716
Intermediate Similarity	0.72	NPC471944
Intermediate Similarity	0.7198	NPC477979
Intermediate Similarity	0.7197	NPC274640
Intermediate Similarity	0.7181	NPC132539
Intermediate Similarity	0.7179	NPC473041
Intermediate Similarity	0.7168	NPC295898
Intermediate Similarity	0.7155	NPC478078
Intermediate Similarity	0.7154	NPC124300
Intermediate Similarity	0.7149	NPC91868
Intermediate Similarity	0.7149	NPC63971
Intermediate Similarity	0.7143	NPC87413
Intermediate Similarity	0.7143	NPC179287
Intermediate Similarity	0.7143	NPC477586
Intermediate Similarity	0.7143	NPC477590
Intermediate Similarity	0.7143	NPC477585
Intermediate Similarity	0.7143	NPC477588
Intermediate Similarity	0.7131	NPC144452
Intermediate Similarity	0.7126	NPC291609
Intermediate Similarity	0.7119	NPC128115
Intermediate Similarity	0.7119	NPC472099
Intermediate Similarity	0.7119	NPC39370
Intermediate Similarity	0.7118	NPC321428
Intermediate Similarity	0.7118	NPC270918
Intermediate Similarity	0.7118	NPC4687
Intermediate Similarity	0.7107	NPC473186
Intermediate Similarity	0.7092	NPC67401
Intermediate Similarity	0.7082	NPC250448
Intermediate Similarity	0.7072	NPC469961
Intermediate Similarity	0.7069	NPC187501
Intermediate Similarity	0.7068	NPC310618
Intermediate Similarity	0.7066	NPC474688
Intermediate Similarity	0.7061	NPC477589
Intermediate Similarity	0.7061	NPC477587
Intermediate Similarity	0.7059	NPC478141
Intermediate Similarity	0.7056	NPC316224
Intermediate Similarity	0.7054	NPC311906
Intermediate Similarity	0.7049	NPC182222
Intermediate Similarity	0.7048	NPC470586
Intermediate Similarity	0.7045	NPC475844
Intermediate Similarity	0.7039	NPC264176
Intermediate Similarity	0.7031	NPC472259
Intermediate Similarity	0.7004	NPC475816
Remote Similarity	0.6992	NPC169402
Remote Similarity	0.6992	NPC312645
Remote Similarity	0.6987	NPC317572
Remote Similarity	0.6984	NPC26543
Remote Similarity	0.6979	NPC118228
Remote Similarity	0.6975	NPC174760
Remote Similarity	0.6975	NPC225279
Remote Similarity	0.697	NPC249583
Remote Similarity	0.6967	NPC49547
Remote Similarity	0.6964	NPC474183
Remote Similarity	0.6962	NPC131885
Remote Similarity	0.6962	NPC96321
Remote Similarity	0.696	NPC220408
Remote Similarity	0.696	NPC208522
Remote Similarity	0.6946	NPC60621
Remote Similarity	0.694	NPC287208
Remote Similarity	0.694	NPC39679
Remote Similarity	0.6939	NPC473105
Remote Similarity	0.6936	NPC89508
Remote Similarity	0.6935	NPC41501
Remote Similarity	0.6926	NPC472286
Remote Similarity	0.6926	NPC472287
Remote Similarity	0.6923	NPC240384
Remote Similarity	0.6914	NPC478083
Remote Similarity	0.6907	NPC50562
Remote Similarity	0.6907	NPC116238
Remote Similarity	0.6905	NPC218388
Remote Similarity	0.6904	NPC150239
Remote Similarity	0.689	NPC133609
Remote Similarity	0.6889	NPC230403
Remote Similarity	0.6888	NPC205372
Remote Similarity	0.6888	NPC51388
Remote Similarity	0.6888	NPC229893
Remote Similarity	0.6882	NPC315499
Remote Similarity	0.688	NPC471304
Remote Similarity	0.6878	NPC67658
Remote Similarity	0.6878	NPC330009
Remote Similarity	0.6872	NPC74575
Remote Similarity	0.687	NPC141053
Remote Similarity	0.687	NPC284888
Remote Similarity	0.6855	NPC15801
Remote Similarity	0.6853	NPC300156
Remote Similarity	0.6849	NPC27041
Remote Similarity	0.6838	NPC174758
Remote Similarity	0.6838	NPC174672
Remote Similarity	0.6834	NPC185197
Remote Similarity	0.6831	NPC470018
Remote Similarity	0.6831	NPC319232
Remote Similarity	0.6831	NPC24370
Remote Similarity	0.6829	NPC474192
Remote Similarity	0.6829	NPC475720
Remote Similarity	0.6828	NPC79356
Remote Similarity	0.6828	NPC102592
Remote Similarity	0.6827	NPC131486
Remote Similarity	0.6824	NPC473800
Remote Similarity	0.6822	NPC308137
Remote Similarity	0.6822	NPC472098
Remote Similarity	0.6822	NPC310211
Remote Similarity	0.6822	NPC474428
Remote Similarity	0.6822	NPC118940
Remote Similarity	0.682	NPC247803
Remote Similarity	0.682	NPC132385
Remote Similarity	0.6815	NPC477549
Remote Similarity	0.6811	NPC270515
Remote Similarity	0.6809	NPC269367
Remote Similarity	0.6805	NPC198503
Remote Similarity	0.6803	NPC186351
Remote Similarity	0.6803	NPC34580
Remote Similarity	0.6803	NPC124920
Remote Similarity	0.6803	NPC261251
Remote Similarity	0.6803	NPC118559
Remote Similarity	0.6803	NPC140296
Remote Similarity	0.6803	NPC304307
Remote Similarity	0.6802	NPC241025
Remote Similarity	0.6802	NPC133003
Remote Similarity	0.6798	NPC141454
Remote Similarity	0.6798	NPC58209
Remote Similarity	0.6797	NPC189079
Remote Similarity	0.6795	NPC266249
Remote Similarity	0.6793	NPC469592
Remote Similarity	0.6793	NPC232225
Remote Similarity	0.6793	NPC471080
Remote Similarity	0.6792	NPC298436
Remote Similarity	0.6792	NPC168209
Remote Similarity	0.679	NPC97746
Remote Similarity	0.6789	NPC474701
Remote Similarity	0.6786	NPC208364
Remote Similarity	0.6783	NPC329747
Remote Similarity	0.678	NPC220337
Remote Similarity	0.6776	NPC100547
Remote Similarity	0.6774	NPC34770
Remote Similarity	0.6774	NPC253675
Remote Similarity	0.6769	NPC472284
Remote Similarity	0.6768	NPC227824
Remote Similarity	0.6767	NPC476098
Remote Similarity	0.6767	NPC165599
Remote Similarity	0.6762	NPC214142
Remote Similarity	0.6761	NPC477516
Remote Similarity	0.6756	NPC324091
Remote Similarity	0.6756	NPC144381
Remote Similarity	0.6754	NPC472116
Remote Similarity	0.6752	NPC244741
Remote Similarity	0.6751	NPC38237
Remote Similarity	0.675	NPC469594
Remote Similarity	0.6748	NPC95240
Remote Similarity	0.6748	NPC223409
Remote Similarity	0.6748	NPC322135
Remote Similarity	0.6747	NPC473187
Remote Similarity	0.6747	NPC57453
Remote Similarity	0.6746	NPC166712
Remote Similarity	0.6743	NPC282346
Remote Similarity	0.6742	NPC118776
Remote Similarity	0.6737	NPC123839
Remote Similarity	0.6736	NPC3207
Remote Similarity	0.6735	NPC473185
Remote Similarity	0.6734	NPC323752

Drug Structure

NPD4368 OpenBabel08211705262D 31 34 0 0 0 0 0 0 0 0999 V2000 -7.6713 -3.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5374 -5.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5374 -3.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4034 -4.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4752 -1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4752 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0733 -5.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9393 -3.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2072 -4.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0733 -3.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8053 -5.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 -1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6713 -4.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9393 -4.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4034 -3.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6092 -2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6092 -0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4752 -3.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3412 -3.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4067 0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2694 -3.1691 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6092 -3.1691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 0.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2072 -3.6691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4752 -4.6691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3412 -2.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0933 1.7796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 -3.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4067 2.6456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 13 2 0 0 0 0 2 4 2 0 0 0 0 2 13 1 0 0 0 0 3 15 2 0 0 0 0 4 15 1 0 0 0 0 5 6 2 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 25 1 0 0 0 0 10 25 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 16 2 0 0 0 0 12 18 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 17 18 2 0 0 0 0 17 24 1 0 0 0 0 18 29 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 19 26 2 0 0 0 0 20 25 1 0 0 0 0 20 27 2 0 0 0 0 21 24 2 0 0 0 0 21 28 1 0 0 0 0 21 29 1 0 0 0 0 23 30 1 0 0 0 0 28 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	397.14
ALogP	-1.942
MLogP	2.89
XLogP	3.743
HDA	5
HBD	2
Rotatable Bonds	8
TPSA	95.67
RO5 Violation	0