NPASS drugs

Drug Information

Drug ID:	NPD2292
Drug Name:	Quazepam
Molecular Formula:	C17H11ClF4N2S
Canonical SMILES:	Clc1ccc2c(c1)C(=NCC(=S)N2CC(F)(F)F)c1ccccc1F
Standard InCHI:	InChI=1S/C17H11ClF4N2S/c18-10-5-6-14-12(7-10)16(11-3-1-2-4-13(11)19)23-8-15(25)24(14)9-17(20,21)22/h1-7H,8-9H2
Standard InCHIKey:	IKMPWMZBZSAONZ-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD2292

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	877
0.1-0.2	9589
0.2-0.3	12725
0.3-0.4	4593
0.4-0.5	2458
0.5-0.6	591
0.6-0.7	51
0.7-0.8	5
0.8-0.85	1
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	0.8406	NPC325599
Intermediate Similarity	0.7836	NPC317564
Intermediate Similarity	0.7226	NPC192209
Intermediate Similarity	0.7185	NPC296163
Intermediate Similarity	0.7185	NPC187036
Intermediate Similarity	0.7083	NPC476950
Remote Similarity	0.6857	NPC313449
Remote Similarity	0.6852	NPC477591
Remote Similarity	0.6815	NPC302790
Remote Similarity	0.6714	NPC288232
Remote Similarity	0.6645	NPC315348
Remote Similarity	0.6645	NPC32002
Remote Similarity	0.6644	NPC9856
Remote Similarity	0.651	NPC469949
Remote Similarity	0.6493	NPC291610
Remote Similarity	0.6471	NPC313352
Remote Similarity	0.6345	NPC264580
Remote Similarity	0.6327	NPC475915
Remote Similarity	0.6325	NPC476464
Remote Similarity	0.6316	NPC473417
Remote Similarity	0.6307	NPC314919
Remote Similarity	0.6301	NPC54102
Remote Similarity	0.6301	NPC162689
Remote Similarity	0.6282	NPC198988
Remote Similarity	0.6276	NPC148140
Remote Similarity	0.6258	NPC184437
Remote Similarity	0.6236	NPC471609
Remote Similarity	0.6233	NPC81561
Remote Similarity	0.6224	NPC314141
Remote Similarity	0.6214	NPC164802
Remote Similarity	0.6207	NPC125416
Remote Similarity	0.6203	NPC251722
Remote Similarity	0.6203	NPC314102
Remote Similarity	0.6184	NPC478079
Remote Similarity	0.6182	NPC40070
Remote Similarity	0.6159	NPC122718
Remote Similarity	0.6141	NPC314058
Remote Similarity	0.6141	NPC316018
Remote Similarity	0.6141	NPC316359
Remote Similarity	0.6141	NPC315617
Remote Similarity	0.6139	NPC325252
Remote Similarity	0.6129	NPC53044
Remote Similarity	0.6125	NPC88097
Remote Similarity	0.6111	NPC20144
Remote Similarity	0.6107	NPC215519
Remote Similarity	0.6099	NPC77294
Remote Similarity	0.6093	NPC46358
Remote Similarity	0.6092	NPC116961
Remote Similarity	0.6078	NPC476140
Remote Similarity	0.6049	NPC63157
Remote Similarity	0.6049	NPC473868
Remote Similarity	0.6038	NPC218268
Remote Similarity	0.6028	NPC79618
Remote Similarity	0.6026	NPC22079
Remote Similarity	0.6025	NPC104483
Remote Similarity	0.6025	NPC471574
Remote Similarity	0.6	NPC150259
Remote Similarity	0.5988	NPC2949
Remote Similarity	0.5988	NPC59084
Remote Similarity	0.5986	NPC313673
Remote Similarity	0.5974	NPC250361
Remote Similarity	0.5967	NPC83381
Remote Similarity	0.5951	NPC476454
Remote Similarity	0.5939	NPC470440
Remote Similarity	0.5915	NPC136002
Remote Similarity	0.5909	NPC252794
Remote Similarity	0.5906	NPC477887
Remote Similarity	0.5897	NPC473762
Remote Similarity	0.589	NPC115611
Remote Similarity	0.5886	NPC475450
Remote Similarity	0.5882	NPC476297
Remote Similarity	0.5871	NPC145754
Remote Similarity	0.5868	NPC321617
Remote Similarity	0.5868	NPC21605
Remote Similarity	0.5867	NPC91958
Remote Similarity	0.5864	NPC169433
Remote Similarity	0.586	NPC473587
Remote Similarity	0.5849	NPC473930
Remote Similarity	0.5848	NPC115049
Remote Similarity	0.5843	NPC204141
Remote Similarity	0.5839	NPC96102
Remote Similarity	0.5828	NPC110126
Remote Similarity	0.5828	NPC73767
Remote Similarity	0.5824	NPC325903
Remote Similarity	0.5823	NPC475428
Remote Similarity	0.5817	NPC41174
Remote Similarity	0.5813	NPC300299
Remote Similarity	0.5808	NPC63545
Remote Similarity	0.5808	NPC288838
Remote Similarity	0.5804	NPC434
Remote Similarity	0.5802	NPC471312
Remote Similarity	0.5802	NPC105127
Remote Similarity	0.5802	NPC84911
Remote Similarity	0.5802	NPC125746
Remote Similarity	0.58	NPC297486
Remote Similarity	0.58	NPC240136
Remote Similarity	0.58	NPC228515
Remote Similarity	0.58	NPC471402
Remote Similarity	0.5799	NPC33421
Remote Similarity	0.5793	NPC469783
Remote Similarity	0.5793	NPC469779
Remote Similarity	0.5793	NPC469767
Remote Similarity	0.5793	NPC469784
Remote Similarity	0.5793	NPC469780
Remote Similarity	0.5793	NPC469761
Remote Similarity	0.5793	NPC469768
Remote Similarity	0.5793	NPC284635
Remote Similarity	0.5789	NPC476219
Remote Similarity	0.5789	NPC257490
Remote Similarity	0.5786	NPC179365
Remote Similarity	0.578	NPC221786
Remote Similarity	0.578	NPC475990
Remote Similarity	0.578	NPC474880
Remote Similarity	0.5774	NPC469811
Remote Similarity	0.5774	NPC470111
Remote Similarity	0.5774	NPC201380
Remote Similarity	0.5774	NPC179787
Remote Similarity	0.5771	NPC162799
Remote Similarity	0.5765	NPC470233
Remote Similarity	0.5762	NPC226143
Remote Similarity	0.5758	NPC469766
Remote Similarity	0.5749	NPC469525
Remote Similarity	0.5749	NPC469735
Remote Similarity	0.5749	NPC285731
Remote Similarity	0.5747	NPC229173
Remote Similarity	0.5746	NPC78154
Remote Similarity	0.5746	NPC191444
Remote Similarity	0.5742	NPC476322
Remote Similarity	0.5741	NPC29886
Remote Similarity	0.5741	NPC261195
Remote Similarity	0.574	NPC321911
Remote Similarity	0.5732	NPC316811
Remote Similarity	0.5731	NPC281094
Remote Similarity	0.5724	NPC316582
Remote Similarity	0.5723	NPC476689
Remote Similarity	0.5723	NPC476685
Remote Similarity	0.5723	NPC477890
Remote Similarity	0.5723	NPC282398
Remote Similarity	0.5723	NPC476687
Remote Similarity	0.5723	NPC316910
Remote Similarity	0.5714	NPC478185
Remote Similarity	0.5714	NPC469740
Remote Similarity	0.5706	NPC148592
Remote Similarity	0.5706	NPC53947
Remote Similarity	0.5697	NPC279081
Remote Similarity	0.5697	NPC238499
Remote Similarity	0.5695	NPC320656
Remote Similarity	0.5687	NPC82295
Remote Similarity	0.5687	NPC256893
Remote Similarity	0.568	NPC471957
Remote Similarity	0.5673	NPC216713
Remote Similarity	0.5673	NPC470823
Remote Similarity	0.5672	NPC176858
Remote Similarity	0.5667	NPC147957
Remote Similarity	0.5665	NPC51054
Remote Similarity	0.5662	NPC108800
Remote Similarity	0.5658	NPC291962
Remote Similarity	0.5658	NPC177684
Remote Similarity	0.5658	NPC143603
Remote Similarity	0.5657	NPC255229
Remote Similarity	0.5657	NPC81229
Remote Similarity	0.565	NPC195507
Remote Similarity	0.565	NPC2165
Remote Similarity	0.5649	NPC182570
Remote Similarity	0.5649	NPC48564
Remote Similarity	0.5649	NPC265605
Remote Similarity	0.5642	NPC91895
Remote Similarity	0.564	NPC200214
Remote Similarity	0.564	NPC471132
Remote Similarity	0.564	NPC161108
Remote Similarity	0.5636	NPC312092
Remote Similarity	0.5629	NPC190296
Remote Similarity	0.5629	NPC476566
Remote Similarity	0.5625	NPC88970
Remote Similarity	0.5625	NPC194881
Remote Similarity	0.5625	NPC69914
Remote Similarity	0.5621	NPC161956
Remote Similarity	0.5621	NPC258531
Remote Similarity	0.5621	NPC143872
Remote Similarity	0.5621	NPC478186
Remote Similarity	0.5621	NPC112373
Remote Similarity	0.5614	NPC206592
Remote Similarity	0.5613	NPC283130
Remote Similarity	0.5613	NPC328683
Remote Similarity	0.5613	NPC329825
Remote Similarity	0.5606	NPC229477
Remote Similarity	0.5605	NPC245244
Remote Similarity	0.5605	NPC146373
Remote Similarity	0.5605	NPC166424
Remote Similarity	0.5602	NPC230002
Remote Similarity	0.56	NPC56765
Remote Similarity	0.56	NPC318065
Remote Similarity	0.56	NPC6436
Remote Similarity	0.56	NPC293487
Remote Similarity	0.56	NPC143156
Remote Similarity	0.56	NPC206819

Drug Structure

NPD2292 OpenBabel08211702172D 25 27 0 0 0 0 0 0 0 0999 V2000 -1.6573 -2.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5233 -2.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7913 -2.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5233 -1.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3671 -2.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5896 -1.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6784 -2.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7331 0.6802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2191 -0.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4115 -3.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7913 -1.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9010 -1.5605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6573 -0.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8565 -1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7219 0.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0747 -0.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7824 -1.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1890 -4.1906 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6573 0.0028 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6834 -1.5203 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6086 -0.5231 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3485 -1.9874 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 2.2219 -0.3349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2852 1.3574 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 11 2 0 0 0 0 4 13 2 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 14 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 15 1 0 0 0 0 8 23 1 0 0 0 0 9 17 1 0 0 0 0 9 24 1 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 19 1 0 0 0 0 14 24 1 0 0 0 0 15 24 1 0 0 0 0 15 25 2 0 0 0 0 16 23 2 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000690
DrugBank	DB01589
ChEMBL	CHEMBL1200472
IUPHAR/BPS	7288
PharmaGKB	PA164744373
KEGG Drug	D00457
PubChem CID	4999
ChEBI	8694
CAS Number	36735-22-5

Drug Properties

Molecular Weight	386.03
ALogP	2.2906
MLogP	2.45
XLogP	5.868
HDA	2
HBD	0
Rotatable Bonds	8
TPSA	47.69
RO5 Violation	1