NPASS drugs

Drug Information

Drug ID:	NPD2304
Drug Name:	Halazepam
Molecular Formula:	C17H12ClF3N2O
Canonical SMILES:	Clc1ccc2c(c1)C(=NCC(=O)N2CC(F)(F)F)c1ccccc1
Standard InCHI:	InChI=1S/C17H12ClF3N2O/c18-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)22-9-15(24)23(14)10-17(19,20)21/h1-8H,9-10H2
Standard InCHIKey:	WYCLKVQLVUQKNZ-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD2304

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	415
0.1-0.2	5281
0.2-0.3	13615
0.3-0.4	7420
0.4-0.5	2977
0.5-0.6	1079
0.6-0.7	97
0.7-0.8	4
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	1

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
High Similarity	0.9618	NPC325599
Intermediate Similarity	0.806	NPC317564
Intermediate Similarity	0.7292	NPC476950
Intermediate Similarity	0.7071	NPC192209
Intermediate Similarity	0.7029	NPC296163
Intermediate Similarity	0.7029	NPC187036
Remote Similarity	0.673	NPC470440
Remote Similarity	0.6727	NPC477591
Remote Similarity	0.6713	NPC313449
Remote Similarity	0.6667	NPC313352
Remote Similarity	0.6667	NPC228515
Remote Similarity	0.6667	NPC302790
Remote Similarity	0.6647	NPC116961
Remote Similarity	0.6575	NPC316582
Remote Similarity	0.6573	NPC288232
Remote Similarity	0.6566	NPC477887
Remote Similarity	0.6536	NPC53044
Remote Similarity	0.6519	NPC471574
Remote Similarity	0.6519	NPC32002
Remote Similarity	0.6519	NPC315348
Remote Similarity	0.6513	NPC9856
Remote Similarity	0.6485	NPC281094
Remote Similarity	0.6478	NPC238499
Remote Similarity	0.6452	NPC184437
Remote Similarity	0.641	NPC300299
Remote Similarity	0.6398	NPC136002
Remote Similarity	0.6382	NPC478079
Remote Similarity	0.6382	NPC469949
Remote Similarity	0.638	NPC254798
Remote Similarity	0.635	NPC291610
Remote Similarity	0.6325	NPC117032
Remote Similarity	0.6287	NPC471132
Remote Similarity	0.628	NPC478186
Remote Similarity	0.6272	NPC104345
Remote Similarity	0.6257	NPC194881
Remote Similarity	0.6257	NPC88970
Remote Similarity	0.6257	NPC478185
Remote Similarity	0.6235	NPC293487
Remote Similarity	0.6221	NPC478182
Remote Similarity	0.6216	NPC264580
Remote Similarity	0.6213	NPC476464
Remote Similarity	0.6201	NPC314919
Remote Similarity	0.62	NPC257490
Remote Similarity	0.62	NPC475915
Remote Similarity	0.6193	NPC161861
Remote Similarity	0.6185	NPC471130
Remote Similarity	0.6174	NPC226143
Remote Similarity	0.6174	NPC54102
Remote Similarity	0.6174	NPC162689
Remote Similarity	0.6171	NPC65080
Remote Similarity	0.6164	NPC198988
Remote Similarity	0.6149	NPC207554
Remote Similarity	0.6149	NPC478183
Remote Similarity	0.6149	NPC148140
Remote Similarity	0.6139	NPC316104
Remote Similarity	0.6139	NPC162417
Remote Similarity	0.6135	NPC277157
Remote Similarity	0.6127	NPC478184
Remote Similarity	0.6125	NPC122553
Remote Similarity	0.6115	NPC207428
Remote Similarity	0.6111	NPC104483
Remote Similarity	0.6111	NPC2823
Remote Similarity	0.6111	NPC186284
Remote Similarity	0.6111	NPC22082
Remote Similarity	0.6107	NPC220698
Remote Similarity	0.6107	NPC81561
Remote Similarity	0.6105	NPC68650
Remote Similarity	0.6096	NPC314141
Remote Similarity	0.6087	NPC314102
Remote Similarity	0.6087	NPC83214
Remote Similarity	0.6087	NPC251722
Remote Similarity	0.6087	NPC469560
Remote Similarity	0.6084	NPC164802
Remote Similarity	0.6082	NPC299594
Remote Similarity	0.6081	NPC125416
Remote Similarity	0.6071	NPC66936
Remote Similarity	0.6071	NPC40070
Remote Similarity	0.6067	NPC291962
Remote Similarity	0.6067	NPC177684
Remote Similarity	0.6062	NPC267508
Remote Similarity	0.6062	NPC471123
Remote Similarity	0.6057	NPC56233
Remote Similarity	0.6048	NPC109787
Remote Similarity	0.6045	NPC355
Remote Similarity	0.6044	NPC471785
Remote Similarity	0.6043	NPC316359
Remote Similarity	0.6043	NPC316018
Remote Similarity	0.6043	NPC315617
Remote Similarity	0.6043	NPC314058
Remote Similarity	0.6039	NPC122718
Remote Similarity	0.6026	NPC161956
Remote Similarity	0.6026	NPC258531
Remote Similarity	0.6026	NPC112373
Remote Similarity	0.6025	NPC325252
Remote Similarity	0.6022	NPC91179
Remote Similarity	0.6014	NPC20322
Remote Similarity	0.6012	NPC88097
Remote Similarity	0.6012	NPC470301
Remote Similarity	0.6012	NPC471164
Remote Similarity	0.6	NPC20144
Remote Similarity	0.6	NPC28848
Remote Similarity	0.6	NPC250476
Remote Similarity	0.6	NPC14325
Remote Similarity	0.5989	NPC32534
Remote Similarity	0.5989	NPC91895
Remote Similarity	0.5988	NPC471312
Remote Similarity	0.5987	NPC187231
Remote Similarity	0.5987	NPC215519
Remote Similarity	0.5978	NPC133003
Remote Similarity	0.5977	NPC133470
Remote Similarity	0.5977	NPC191863
Remote Similarity	0.5977	NPC289776
Remote Similarity	0.5974	NPC46358
Remote Similarity	0.5972	NPC77294
Remote Similarity	0.597	NPC78154
Remote Similarity	0.5967	NPC11126
Remote Similarity	0.5956	NPC470205
Remote Similarity	0.5956	NPC471609
Remote Similarity	0.5954	NPC276085
Remote Similarity	0.5951	NPC130251
Remote Similarity	0.5946	NPC94752
Remote Similarity	0.5943	NPC271734
Remote Similarity	0.5943	NPC21174
Remote Similarity	0.5943	NPC271797
Remote Similarity	0.5942	NPC472258
Remote Similarity	0.5939	NPC473868
Remote Similarity	0.5939	NPC63157
Remote Similarity	0.5926	NPC218268
Remote Similarity	0.5924	NPC150863
Remote Similarity	0.5924	NPC228835
Remote Similarity	0.5924	NPC21429
Remote Similarity	0.5915	NPC301760
Remote Similarity	0.5912	NPC476689
Remote Similarity	0.5912	NPC22079
Remote Similarity	0.5912	NPC476687
Remote Similarity	0.5912	NPC476685
Remote Similarity	0.5906	NPC295021
Remote Similarity	0.5906	NPC200214
Remote Similarity	0.5904	NPC477890
Remote Similarity	0.5903	NPC79618
Remote Similarity	0.5896	NPC222029
Remote Similarity	0.589	NPC65408
Remote Similarity	0.589	NPC150259
Remote Similarity	0.5889	NPC469529
Remote Similarity	0.5886	NPC476231
Remote Similarity	0.5886	NPC473417
Remote Similarity	0.5879	NPC2949
Remote Similarity	0.5879	NPC59084
Remote Similarity	0.5875	NPC256893
Remote Similarity	0.5874	NPC473418
Remote Similarity	0.587	NPC83381
Remote Similarity	0.5867	NPC313673
Remote Similarity	0.5867	NPC470544
Remote Similarity	0.5867	NPC147957
Remote Similarity	0.586	NPC17273
Remote Similarity	0.586	NPC135601
Remote Similarity	0.586	NPC141612
Remote Similarity	0.586	NPC250361
Remote Similarity	0.5857	NPC75496
Remote Similarity	0.5854	NPC315051
Remote Similarity	0.5849	NPC231382
Remote Similarity	0.5847	NPC16659
Remote Similarity	0.5844	NPC268534
Remote Similarity	0.5843	NPC476454
Remote Similarity	0.5838	NPC115049
Remote Similarity	0.5838	NPC470003
Remote Similarity	0.5833	NPC134657
Remote Similarity	0.5829	NPC255229
Remote Similarity	0.5829	NPC17059
Remote Similarity	0.5829	NPC81229
Remote Similarity	0.5828	NPC470545
Remote Similarity	0.5824	NPC240088
Remote Similarity	0.5824	NPC473380
Remote Similarity	0.5823	NPC209389
Remote Similarity	0.5816	NPC326792
Remote Similarity	0.5813	NPC40364
Remote Similarity	0.5808	NPC190296
Remote Similarity	0.5806	NPC283130
Remote Similarity	0.5806	NPC328683
Remote Similarity	0.5806	NPC99939
Remote Similarity	0.5806	NPC308931
Remote Similarity	0.5804	NPC275467
Remote Similarity	0.5801	NPC469938
Remote Similarity	0.5799	NPC212799
Remote Similarity	0.5796	NPC252794
Remote Similarity	0.5792	NPC12649
Remote Similarity	0.5792	NPC265710
Remote Similarity	0.5792	NPC248462
Remote Similarity	0.5789	NPC470546
Remote Similarity	0.5787	NPC470509
Remote Similarity	0.5787	NPC114637
Remote Similarity	0.5786	NPC472245
Remote Similarity	0.5786	NPC473762
Remote Similarity	0.5786	NPC314431
Remote Similarity	0.5786	NPC280807
Remote Similarity	0.5783	NPC115611
Remote Similarity	0.578	NPC476297
Remote Similarity	0.5776	NPC475450
Remote Similarity	0.5775	NPC311858
Remote Similarity	0.5767	NPC324091

Drug Structure

NPD2304 OpenBabel08211702172D 24 26 0 0 0 0 0 0 0 0999 V2000 2.5233 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 1.6573 2.9972 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 0.7913 2.4972 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 0.7913 1.4972 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 -0.9010 1.5605 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 -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 O 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 5 2 0 0 0 0 4 11 2 0 0 0 0 5 11 1 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 7 14 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 15 1 0 0 0 0 9 22 1 0 0 0 0 10 17 1 0 0 0 0 10 23 1 0 0 0 0 11 16 1 0 0 0 0 12 18 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 23 1 0 0 0 0 15 23 1 0 0 0 0 15 24 2 0 0 0 0 16 22 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000679
DrugBank	DB00801
ChEMBL	CHEMBL970
IUPHAR/BPS	7195
PharmaGKB	PA164746526
KEGG Drug	D00338
PubChem CID	31640
ChEBI	5603
CAS Number	23092-17-3

Drug Properties

Molecular Weight	352.06
ALogP	0.9118
MLogP	2.56
XLogP	5.277
HDA	3
HBD	0
Rotatable Bonds	7
TPSA	32.67
RO5 Violation	1