NPASS drugs

Drug Information

Drug ID:	NPD2301
Drug Name:	Triazolam
Molecular Formula:	C17H12Cl2N4
Canonical SMILES:	Clc1ccc2c(c1)C(=NCc1n2c(C)nn1)c1ccccc1Cl
Standard InCHI:	InChI=1S/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3
Standard InCHIKey:	JOFWLTCLBGQGBO-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD2301

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	1047
0.1-0.2	11267
0.2-0.3	13120
0.3-0.4	2728
0.4-0.5	1798
0.5-0.6	800
0.6-0.7	127
0.7-0.8	3
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	0.7554	NPC471609
Intermediate Similarity	0.7247	NPC477591
Intermediate Similarity	0.7086	NPC114209
Remote Similarity	0.6952	NPC317054
Remote Similarity	0.6859	NPC47596
Remote Similarity	0.6806	NPC314919
Remote Similarity	0.6744	NPC325599
Remote Similarity	0.6703	NPC476297
Remote Similarity	0.6685	NPC204141
Remote Similarity	0.6667	NPC75999
Remote Similarity	0.6633	NPC316018
Remote Similarity	0.6633	NPC314058
Remote Similarity	0.663	NPC40070
Remote Similarity	0.6612	NPC476219
Remote Similarity	0.6552	NPC198988
Remote Similarity	0.655	NPC316359
Remote Similarity	0.655	NPC315617
Remote Similarity	0.6514	NPC216159
Remote Similarity	0.6497	NPC315348
Remote Similarity	0.6497	NPC32002
Remote Similarity	0.648	NPC20144
Remote Similarity	0.6477	NPC125746
Remote Similarity	0.6455	NPC2165
Remote Similarity	0.6455	NPC195507
Remote Similarity	0.6436	NPC470203
Remote Similarity	0.642	NPC325252
Remote Similarity	0.6416	NPC22079
Remote Similarity	0.6404	NPC104483
Remote Similarity	0.6386	NPC162689
Remote Similarity	0.6386	NPC54102
Remote Similarity	0.6384	NPC150259
Remote Similarity	0.6383	NPC470204
Remote Similarity	0.6379	NPC475450
Remote Similarity	0.6374	NPC250361
Remote Similarity	0.6369	NPC115611
Remote Similarity	0.6364	NPC148140
Remote Similarity	0.6364	NPC477887
Remote Similarity	0.6358	NPC473587
Remote Similarity	0.6353	NPC122718
Remote Similarity	0.6347	NPC317564
Remote Similarity	0.6333	NPC473868
Remote Similarity	0.6333	NPC63157
Remote Similarity	0.6332	NPC476341
Remote Similarity	0.633	NPC300238
Remote Similarity	0.6325	NPC81561
Remote Similarity	0.6322	NPC475428
Remote Similarity	0.6313	NPC88097
Remote Similarity	0.6313	NPC83381
Remote Similarity	0.631	NPC476464
Remote Similarity	0.6301	NPC473762
Remote Similarity	0.6292	NPC314102
Remote Similarity	0.6292	NPC251722
Remote Similarity	0.6286	NPC179365
Remote Similarity	0.6284	NPC143872
Remote Similarity	0.6278	NPC59084
Remote Similarity	0.6278	NPC2949
Remote Similarity	0.625	NPC473930
Remote Similarity	0.6243	NPC221786
Remote Similarity	0.6243	NPC474880
Remote Similarity	0.6243	NPC475990
Remote Similarity	0.6236	NPC218268
Remote Similarity	0.6235	NPC41174
Remote Similarity	0.623	NPC247987
Remote Similarity	0.623	NPC470440
Remote Similarity	0.6213	NPC215519
Remote Similarity	0.6211	NPC229173
Remote Similarity	0.6211	NPC122141
Remote Similarity	0.6205	NPC208060
Remote Similarity	0.6196	NPC478186
Remote Similarity	0.6188	NPC284635
Remote Similarity	0.6181	NPC477891
Remote Similarity	0.6178	NPC225018
Remote Similarity	0.6166	NPC49217
Remote Similarity	0.6162	NPC470111
Remote Similarity	0.6162	NPC21605
Remote Similarity	0.6162	NPC201380
Remote Similarity	0.6162	NPC179787
Remote Similarity	0.6146	NPC162799
Remote Similarity	0.6143	NPC469308
Remote Similarity	0.6134	NPC278874
Remote Similarity	0.6133	NPC73767
Remote Similarity	0.6133	NPC110126
Remote Similarity	0.6131	NPC16659
Remote Similarity	0.6129	NPC321911
Remote Similarity	0.6117	NPC325903
Remote Similarity	0.6117	NPC281094
Remote Similarity	0.6111	NPC84911
Remote Similarity	0.6108	NPC63545
Remote Similarity	0.6108	NPC288838
Remote Similarity	0.6099	NPC469767
Remote Similarity	0.6099	NPC469761
Remote Similarity	0.6099	NPC469783
Remote Similarity	0.6099	NPC469784
Remote Similarity	0.6099	NPC469768
Remote Similarity	0.6099	NPC469780
Remote Similarity	0.6099	NPC238499
Remote Similarity	0.6099	NPC469779
Remote Similarity	0.6096	NPC33421
Remote Similarity	0.6096	NPC53947
Remote Similarity	0.6092	NPC476950
Remote Similarity	0.6091	NPC471579
Remote Similarity	0.6085	NPC120070
Remote Similarity	0.608	NPC265710
Remote Similarity	0.6075	NPC469811
Remote Similarity	0.6073	NPC62995
Remote Similarity	0.6071	NPC105758
Remote Similarity	0.6071	NPC476686
Remote Similarity	0.6071	NPC476688
Remote Similarity	0.6066	NPC469766
Remote Similarity	0.6062	NPC478182
Remote Similarity	0.6056	NPC261195
Remote Similarity	0.6056	NPC96102
Remote Similarity	0.6056	NPC29886
Remote Similarity	0.6048	NPC288232
Remote Similarity	0.6044	NPC312092
Remote Similarity	0.6042	NPC81229
Remote Similarity	0.6042	NPC255229
Remote Similarity	0.604	NPC21429
Remote Similarity	0.6033	NPC42483
Remote Similarity	0.6032	NPC232798
Remote Similarity	0.603	NPC473380
Remote Similarity	0.603	NPC240088
Remote Similarity	0.6022	NPC105127
Remote Similarity	0.6021	NPC316910
Remote Similarity	0.602	NPC474897
Remote Similarity	0.602	NPC307191
Remote Similarity	0.602	NPC116961
Remote Similarity	0.602	NPC144114
Remote Similarity	0.6012	NPC46358
Remote Similarity	0.601	NPC194881
Remote Similarity	0.599	NPC293487
Remote Similarity	0.5978	NPC476454
Remote Similarity	0.5978	NPC277157
Remote Similarity	0.5976	NPC192209
Remote Similarity	0.5976	NPC476566
Remote Similarity	0.5971	NPC471593
Remote Similarity	0.5969	NPC51054
Remote Similarity	0.5961	NPC108011
Remote Similarity	0.5957	NPC37548
Remote Similarity	0.5946	NPC190296
Remote Similarity	0.5946	NPC477890
Remote Similarity	0.5938	NPC236711
Remote Similarity	0.593	NPC469938
Remote Similarity	0.5928	NPC296163
Remote Similarity	0.5924	NPC279081
Remote Similarity	0.5922	NPC82295
Remote Similarity	0.5918	NPC478183
Remote Similarity	0.5914	NPC242556
Remote Similarity	0.5909	NPC476140
Remote Similarity	0.5907	NPC6436
Remote Similarity	0.5907	NPC206819
Remote Similarity	0.5907	NPC318065
Remote Similarity	0.5907	NPC56765
Remote Similarity	0.5904	NPC477134
Remote Similarity	0.5902	NPC169433
Remote Similarity	0.5902	NPC135601
Remote Similarity	0.5902	NPC141612
Remote Similarity	0.5902	NPC17273
Remote Similarity	0.5901	NPC267811
Remote Similarity	0.59	NPC280852
Remote Similarity	0.5897	NPC21174
Remote Similarity	0.5897	NPC317105
Remote Similarity	0.5897	NPC271797
Remote Similarity	0.5897	NPC478184
Remote Similarity	0.5895	NPC469975
Remote Similarity	0.5895	NPC470233
Remote Similarity	0.5891	NPC88110
Remote Similarity	0.5885	NPC115049
Remote Similarity	0.5882	NPC285731
Remote Similarity	0.5882	NPC469525
Remote Similarity	0.5882	NPC314372
Remote Similarity	0.5876	NPC44773
Remote Similarity	0.5876	NPC215584
Remote Similarity	0.5873	NPC2272
Remote Similarity	0.5873	NPC187951
Remote Similarity	0.5867	NPC280864
Remote Similarity	0.5867	NPC17751
Remote Similarity	0.5864	NPC200743
Remote Similarity	0.5859	NPC65080
Remote Similarity	0.5859	NPC91895
Remote Similarity	0.5855	NPC216643
Remote Similarity	0.5855	NPC129721
Remote Similarity	0.5855	NPC286427
Remote Similarity	0.5852	NPC315822
Remote Similarity	0.5846	NPC224632
Remote Similarity	0.5846	NPC478185
Remote Similarity	0.5845	NPC472289
Remote Similarity	0.5842	NPC105818
Remote Similarity	0.5842	NPC24678
Remote Similarity	0.5842	NPC148592
Remote Similarity	0.5838	NPC230002
Remote Similarity	0.5838	NPC56233
Remote Similarity	0.5833	NPC38736
Remote Similarity	0.5833	NPC314141
Remote Similarity	0.5833	NPC470507
Remote Similarity	0.5833	NPC187036
Remote Similarity	0.5826	NPC116555
Remote Similarity	0.5825	NPC41257
Remote Similarity	0.5825	NPC92796
Remote Similarity	0.5825	NPC135141

Drug Structure

NPD2301 OpenBabel08211702172D 23 26 0 0 0 0 0 0 0 0999 V2000 0.4620 -2.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3743 1.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1073 1.0372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4187 1.4226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8848 0.0623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0915 -2.8359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2255 -2.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9576 -1.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5632 0.8113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4769 -1.5461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9576 -2.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1962 0.4477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0915 -0.8359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9292 -0.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2255 -1.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9999 -0.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2406 0.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8236 -2.8359 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7067 -1.2074 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5604 0.8860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3232 -0.9463 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 1.2946 -0.9705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 12 2 0 0 0 0 5 14 2 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 15 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 16 1 0 0 0 0 9 20 1 0 0 0 0 10 21 2 0 0 0 0 10 23 1 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 19 1 0 0 0 0 15 23 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 20 2 0 0 0 0 21 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000244
DrugBank	DB00897
ChEMBL	CHEMBL646
IUPHAR/BPS	7313
PharmaGKB	PA451753
KEGG Drug	D00387
PubChem CID	5556
ChEBI	9674
CAS Number	28911-01-5

Drug Properties

Molecular Weight	342.04
ALogP	1.2349
MLogP	2.67
XLogP	5.118
HDA	4
HBD	0
Rotatable Bonds	4
TPSA	42.55
RO5 Violation	1