NPASS drugs

Drug Information

Drug ID:	NPD1275
Drug Name:	Terizidone
Molecular Formula:	C14H14N4O4
Canonical SMILES:	OC1=NOCC1/N=C/c1ccc(cc1)/C=N/C1CON=C1O
Standard InCHI:	InChI=1S/C14H14N4O4/c19-13-11(7-21-17-13)15-5-9-1-2-10(4-3-9)6-16-12-8-22-18-14(12)20/h1-6,11-12H,7-8H2,(H,17,19)(H,18,20)/b15-5+,16-6+
Standard InCHIKey:	ODKYYBOHSVLGNU-IAGONARPSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1275

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	77
0.1-0.2	1102
0.2-0.3	8521
0.3-0.4	14867
0.4-0.5	5401
0.5-0.6	820
0.6-0.7	89
0.7-0.8	13
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	0.7228	NPC471638
Intermediate Similarity	0.7184	NPC316108
Intermediate Similarity	0.717	NPC25565
Intermediate Similarity	0.7115	NPC226438
Intermediate Similarity	0.7103	NPC475439
Intermediate Similarity	0.7103	NPC473501
Intermediate Similarity	0.7097	NPC121708
Intermediate Similarity	0.7097	NPC125144
Intermediate Similarity	0.7048	NPC265521
Intermediate Similarity	0.7027	NPC194390
Intermediate Similarity	0.7027	NPC88267
Intermediate Similarity	0.7027	NPC113326
Intermediate Similarity	0.7027	NPC224610
Remote Similarity	0.6952	NPC245259
Remote Similarity	0.6916	NPC161972
Remote Similarity	0.6916	NPC303045
Remote Similarity	0.6863	NPC3210
Remote Similarity	0.6827	NPC325441
Remote Similarity	0.6789	NPC311242
Remote Similarity	0.6733	NPC14326
Remote Similarity	0.6698	NPC172128
Remote Similarity	0.6698	NPC258627
Remote Similarity	0.6695	NPC273814
Remote Similarity	0.6667	NPC211551
Remote Similarity	0.6636	NPC33168
Remote Similarity	0.6606	NPC58674
Remote Similarity	0.6571	NPC198747
Remote Similarity	0.6545	NPC3371
Remote Similarity	0.6509	NPC12429
Remote Similarity	0.6509	NPC262393
Remote Similarity	0.6504	NPC5932
Remote Similarity	0.6476	NPC203076
Remote Similarity	0.6466	NPC471447
Remote Similarity	0.646	NPC469457
Remote Similarity	0.6449	NPC470877
Remote Similarity	0.6423	NPC169328
Remote Similarity	0.6415	NPC473031
Remote Similarity	0.64	NPC476990
Remote Similarity	0.6393	NPC188010
Remote Similarity	0.6389	NPC141139
Remote Similarity	0.6389	NPC74936
Remote Similarity	0.6389	NPC471307
Remote Similarity	0.6389	NPC159178
Remote Similarity	0.6389	NPC209764
Remote Similarity	0.6389	NPC78041
Remote Similarity	0.6389	NPC121872
Remote Similarity	0.6373	NPC192623
Remote Similarity	0.6372	NPC12730
Remote Similarity	0.6371	NPC310467
Remote Similarity	0.6349	NPC202521
Remote Similarity	0.6348	NPC164859
Remote Similarity	0.6325	NPC327481
Remote Similarity	0.6299	NPC252878
Remote Similarity	0.6281	NPC474584
Remote Similarity	0.6273	NPC323164
Remote Similarity	0.627	NPC112823
Remote Similarity	0.627	NPC478015
Remote Similarity	0.627	NPC45777
Remote Similarity	0.627	NPC477061
Remote Similarity	0.627	NPC478016
Remote Similarity	0.627	NPC478014
Remote Similarity	0.6261	NPC329375
Remote Similarity	0.6261	NPC318154
Remote Similarity	0.625	NPC46427
Remote Similarity	0.625	NPC6975
Remote Similarity	0.624	NPC237420
Remote Similarity	0.622	NPC324702
Remote Similarity	0.622	NPC86966
Remote Similarity	0.6216	NPC471309
Remote Similarity	0.621	NPC2265
Remote Similarity	0.6198	NPC329011
Remote Similarity	0.6167	NPC470127
Remote Similarity	0.6129	NPC317254
Remote Similarity	0.6129	NPC197470
Remote Similarity	0.6124	NPC472415
Remote Similarity	0.6116	NPC319579
Remote Similarity	0.6111	NPC314992
Remote Similarity	0.6102	NPC143516
Remote Similarity	0.6082	NPC78954
Remote Similarity	0.6082	NPC239931
Remote Similarity	0.6082	NPC82770
Remote Similarity	0.608	NPC147957
Remote Similarity	0.608	NPC239357
Remote Similarity	0.608	NPC470544
Remote Similarity	0.6066	NPC227553
Remote Similarity	0.6061	NPC208302
Remote Similarity	0.6058	NPC309279
Remote Similarity	0.6053	NPC472258
Remote Similarity	0.605	NPC474973
Remote Similarity	0.605	NPC130898
Remote Similarity	0.605	NPC474804
Remote Similarity	0.6045	NPC130309
Remote Similarity	0.6038	NPC146703
Remote Similarity	0.6032	NPC254088
Remote Similarity	0.6032	NPC470545
Remote Similarity	0.6031	NPC472414
Remote Similarity	0.6031	NPC47667
Remote Similarity	0.6031	NPC4974
Remote Similarity	0.6016	NPC200964
Remote Similarity	0.6016	NPC476183
Remote Similarity	0.6016	NPC80150
Remote Similarity	0.6	NPC244738
Remote Similarity	0.5985	NPC278097
Remote Similarity	0.5984	NPC470546
Remote Similarity	0.5969	NPC476281
Remote Similarity	0.5969	NPC476184
Remote Similarity	0.5968	NPC35850
Remote Similarity	0.5968	NPC1986
Remote Similarity	0.5968	NPC474544
Remote Similarity	0.5968	NPC276949
Remote Similarity	0.5954	NPC476241
Remote Similarity	0.5954	NPC476260
Remote Similarity	0.5952	NPC14672
Remote Similarity	0.5952	NPC285926
Remote Similarity	0.5952	NPC315276
Remote Similarity	0.595	NPC309982
Remote Similarity	0.5946	NPC476160
Remote Similarity	0.5946	NPC78154
Remote Similarity	0.5941	NPC108218
Remote Similarity	0.594	NPC319766
Remote Similarity	0.5938	NPC283760
Remote Similarity	0.5935	NPC163674
Remote Similarity	0.5932	NPC202613
Remote Similarity	0.5932	NPC178681
Remote Similarity	0.5932	NPC471317
Remote Similarity	0.5929	NPC7067
Remote Similarity	0.5922	NPC290638
Remote Similarity	0.592	NPC118202
Remote Similarity	0.592	NPC33742
Remote Similarity	0.5917	NPC274089
Remote Similarity	0.5917	NPC191215
Remote Similarity	0.5909	NPC476179
Remote Similarity	0.5909	NPC476125
Remote Similarity	0.5906	NPC38458
Remote Similarity	0.5906	NPC311737
Remote Similarity	0.59	NPC155429
Remote Similarity	0.5897	NPC214200
Remote Similarity	0.5897	NPC228400
Remote Similarity	0.5896	NPC71271
Remote Similarity	0.5896	NPC295478
Remote Similarity	0.5896	NPC477839
Remote Similarity	0.5896	NPC472413
Remote Similarity	0.5891	NPC190663
Remote Similarity	0.5878	NPC35996
Remote Similarity	0.5878	NPC175726
Remote Similarity	0.5878	NPC474082
Remote Similarity	0.5878	NPC476278
Remote Similarity	0.5865	NPC476249
Remote Similarity	0.5862	NPC290515
Remote Similarity	0.5862	NPC164514
Remote Similarity	0.5862	NPC108606
Remote Similarity	0.5862	NPC303611
Remote Similarity	0.5862	NPC226096
Remote Similarity	0.5839	NPC287401
Remote Similarity	0.5827	NPC82963
Remote Similarity	0.5821	NPC210950
Remote Similarity	0.5821	NPC199738
Remote Similarity	0.582	NPC473676
Remote Similarity	0.582	NPC153690
Remote Similarity	0.581	NPC469894
Remote Similarity	0.5809	NPC183722
Remote Similarity	0.5802	NPC474862
Remote Similarity	0.5802	NPC160493
Remote Similarity	0.5798	NPC471310
Remote Similarity	0.5798	NPC178902
Remote Similarity	0.5797	NPC141050
Remote Similarity	0.5794	NPC73637
Remote Similarity	0.5794	NPC121478
Remote Similarity	0.5794	NPC470550
Remote Similarity	0.5789	NPC476483
Remote Similarity	0.5785	NPC45033
Remote Similarity	0.5785	NPC231705
Remote Similarity	0.5784	NPC122327
Remote Similarity	0.5784	NPC299134
Remote Similarity	0.5784	NPC113000
Remote Similarity	0.5784	NPC112609
Remote Similarity	0.5776	NPC324569
Remote Similarity	0.5776	NPC122493
Remote Similarity	0.5776	NPC10781
Remote Similarity	0.5776	NPC293628
Remote Similarity	0.5772	NPC256689
Remote Similarity	0.5772	NPC123011
Remote Similarity	0.5766	NPC42423
Remote Similarity	0.5763	NPC328793
Remote Similarity	0.5758	NPC477163
Remote Similarity	0.575	NPC147000
Remote Similarity	0.575	NPC150254
Remote Similarity	0.575	NPC304761
Remote Similarity	0.575	NPC226778
Remote Similarity	0.5745	NPC8235
Remote Similarity	0.5739	NPC215351
Remote Similarity	0.5739	NPC20142
Remote Similarity	0.5738	NPC142297
Remote Similarity	0.5735	NPC200589
Remote Similarity	0.5728	NPC276699
Remote Similarity	0.5725	NPC274732
Remote Similarity	0.5725	NPC471953
Remote Similarity	0.5714	NPC43755
Remote Similarity	0.5714	NPC50192
Remote Similarity	0.5714	NPC224544

Drug Structure

NPD1275 OpenBabel08211700192D 24 26 0 0 1 0 0 0 0 0999 V2000 5.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5388 1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5388 1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0388 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0388 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1266 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0388 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0388 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5388 -0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5388 -0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.1266 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5388 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5388 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0777 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8176 -2.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2601 -2.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0777 -0.0000 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 9.4867 -3.0032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5909 -3.0032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 2 0 0 0 0 2 10 2 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 9 1 0 0 0 0 5 15 2 0 0 0 0 6 10 1 0 0 0 0 6 16 2 0 0 0 0 7 11 1 0 0 0 0 7 21 1 0 0 0 0 8 12 1 0 0 0 0 8 22 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 14 18 2 0 0 0 0 14 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 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	302.10
ALogP	-0.8308
MLogP	2.12
XLogP	2.264
HDA	4
HBD	2
Rotatable Bonds	6
TPSA	108.36
RO5 Violation	0