NPASS drugs

Drug Information

Drug ID:	NPD1498
Drug Name:	Delorazepam
Molecular Formula:	C15H10Cl2N2O
Canonical SMILES:	OC1=Nc2ccc(cc2C(=NC1)c1ccccc1Cl)Cl
Standard InCHI:	InChI=1S/C15H10Cl2N2O/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,19,20)
Standard InCHIKey:	CHIFCDOIPRCHCF-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; DrugBank

Structural Similarity Between NPASS Natural Products and NPD1498

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	245
0.1-0.2	3869
0.2-0.3	12129
0.3-0.4	10454
0.4-0.5	3318
0.5-0.6	806
0.6-0.7	65
0.7-0.8	2
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	0.9739	NPC317564
Intermediate Similarity	0.806	NPC325599
Intermediate Similarity	0.7155	NPC78154
Intermediate Similarity	0.708	NPC476950
Remote Similarity	0.6901	NPC313352
Remote Similarity	0.6794	NPC187036
Remote Similarity	0.6711	NPC477890
Remote Similarity	0.6667	NPC471310
Remote Similarity	0.6667	NPC302790
Remote Similarity	0.6667	NPC178681
Remote Similarity	0.6642	NPC147957
Remote Similarity	0.6617	NPC205652
Remote Similarity	0.6593	NPC192209
Remote Similarity	0.6541	NPC296163
Remote Similarity	0.6493	NPC470550
Remote Similarity	0.6479	NPC478079
Remote Similarity	0.6471	NPC313449
Remote Similarity	0.6434	NPC474559
Remote Similarity	0.6415	NPC477591
Remote Similarity	0.641	NPC15839
Remote Similarity	0.6379	NPC307456
Remote Similarity	0.6336	NPC37584
Remote Similarity	0.6312	NPC283130
Remote Similarity	0.6312	NPC328683
Remote Similarity	0.6311	NPC191444
Remote Similarity	0.6304	NPC264580
Remote Similarity	0.6296	NPC314141
Remote Similarity	0.6291	NPC32002
Remote Similarity	0.6291	NPC315348
Remote Similarity	0.629	NPC476483
Remote Similarity	0.6288	NPC164802
Remote Similarity	0.6259	NPC162689
Remote Similarity	0.6259	NPC54102
Remote Similarity	0.625	NPC203076
Remote Similarity	0.6232	NPC148140
Remote Similarity	0.623	NPC176858
Remote Similarity	0.6216	NPC184437
Remote Similarity	0.621	NPC108800
Remote Similarity	0.6204	NPC288232
Remote Similarity	0.6198	NPC473031
Remote Similarity	0.6187	NPC81561
Remote Similarity	0.6183	NPC313810
Remote Similarity	0.6165	NPC77294
Remote Similarity	0.6148	NPC12429
Remote Similarity	0.6142	NPC311242
Remote Similarity	0.6138	NPC469949
Remote Similarity	0.6131	NPC471318
Remote Similarity	0.6129	NPC226438
Remote Similarity	0.6098	NPC470877
Remote Similarity	0.6096	NPC259098
Remote Similarity	0.6096	NPC197680
Remote Similarity	0.6082	NPC314919
Remote Similarity	0.6056	NPC215519
Remote Similarity	0.6054	NPC9856
Remote Similarity	0.6053	NPC471312
Remote Similarity	0.6048	NPC116961
Remote Similarity	0.6048	NPC471307
Remote Similarity	0.6048	NPC121872
Remote Similarity	0.6048	NPC209764
Remote Similarity	0.6048	NPC78041
Remote Similarity	0.6048	NPC74936
Remote Similarity	0.6048	NPC159178
Remote Similarity	0.6048	NPC141139
Remote Similarity	0.6043	NPC125416
Remote Similarity	0.604	NPC256893
Remote Similarity	0.6016	NPC111233
Remote Similarity	0.6016	NPC262393
Remote Similarity	0.6013	NPC243162
Remote Similarity	0.6	NPC122718
Remote Similarity	0.5988	NPC476464
Remote Similarity	0.5987	NPC122553
Remote Similarity	0.5984	NPC303045
Remote Similarity	0.5984	NPC161972
Remote Similarity	0.5975	NPC37548
Remote Similarity	0.5974	NPC471574
Remote Similarity	0.5973	NPC22079
Remote Similarity	0.5973	NPC476689
Remote Similarity	0.5973	NPC476687
Remote Similarity	0.5973	NPC476685
Remote Similarity	0.5962	NPC190296
Remote Similarity	0.5954	NPC291610
Remote Similarity	0.5951	NPC477887
Remote Similarity	0.5949	NPC254798
Remote Similarity	0.5946	NPC226662
Remote Similarity	0.5935	NPC262295
Remote Similarity	0.5935	NPC471638
Remote Similarity	0.5931	NPC317758
Remote Similarity	0.5931	NPC46358
Remote Similarity	0.5924	NPC242556
Remote Similarity	0.5923	NPC323726
Remote Similarity	0.5921	NPC159589
Remote Similarity	0.592	NPC172128
Remote Similarity	0.592	NPC316108
Remote Similarity	0.5918	NPC250361
Remote Similarity	0.5906	NPC471309
Remote Similarity	0.589	NPC474926
Remote Similarity	0.589	NPC325013
Remote Similarity	0.5887	NPC30445
Remote Similarity	0.5886	NPC159856
Remote Similarity	0.5886	NPC314372
Remote Similarity	0.5876	NPC232872
Remote Similarity	0.5875	NPC187951
Remote Similarity	0.5871	NPC104483
Remote Similarity	0.586	NPC136002
Remote Similarity	0.5845	NPC320656
Remote Similarity	0.5844	NPC314102
Remote Similarity	0.5844	NPC251722
Remote Similarity	0.5839	NPC473762
Remote Similarity	0.5829	NPC83381
Remote Similarity	0.5828	NPC38736
Remote Similarity	0.5828	NPC470507
Remote Similarity	0.5821	NPC211551
Remote Similarity	0.5817	NPC198988
Remote Similarity	0.5814	NPC288785
Remote Similarity	0.5814	NPC25565
Remote Similarity	0.5813	NPC321617
Remote Similarity	0.58	NPC473587
Remote Similarity	0.5796	NPC476454
Remote Similarity	0.5794	NPC92689
Remote Similarity	0.5793	NPC115049
Remote Similarity	0.5793	NPC141353
Remote Similarity	0.5793	NPC285469
Remote Similarity	0.5786	NPC470440
Remote Similarity	0.5779	NPC325252
Remote Similarity	0.5776	NPC124005
Remote Similarity	0.5772	NPC150863
Remote Similarity	0.5772	NPC278451
Remote Similarity	0.5769	NPC475439
Remote Similarity	0.5769	NPC473501
Remote Similarity	0.5769	NPC33168
Remote Similarity	0.5764	NPC316582
Remote Similarity	0.5762	NPC40364
Remote Similarity	0.5762	NPC475428
Remote Similarity	0.5762	NPC53044
Remote Similarity	0.5753	NPC41174
Remote Similarity	0.5752	NPC300299
Remote Similarity	0.5749	NPC476231
Remote Similarity	0.5748	NPC245259
Remote Similarity	0.5746	NPC316018
Remote Similarity	0.5746	NPC316359
Remote Similarity	0.5746	NPC275467
Remote Similarity	0.5746	NPC315617
Remote Similarity	0.5746	NPC314058
Remote Similarity	0.5745	NPC317031
Remote Similarity	0.5741	NPC105818
Remote Similarity	0.5741	NPC24678
Remote Similarity	0.5738	NPC119677
Remote Similarity	0.5736	NPC108339
Remote Similarity	0.5735	NPC79618
Remote Similarity	0.5732	NPC238499
Remote Similarity	0.5732	NPC477155
Remote Similarity	0.5724	NPC475450
Remote Similarity	0.5724	NPC179365
Remote Similarity	0.5723	NPC135141
Remote Similarity	0.5723	NPC92796
Remote Similarity	0.5714	NPC471957
Remote Similarity	0.5714	NPC240134
Remote Similarity	0.5705	NPC476140
Remote Similarity	0.5705	NPC169433
Remote Similarity	0.5696	NPC63157
Remote Similarity	0.5696	NPC473868
Remote Similarity	0.5695	NPC316746
Remote Similarity	0.5694	NPC226143
Remote Similarity	0.5694	NPC91958
Remote Similarity	0.569	NPC293472
Remote Similarity	0.5689	NPC279918
Remote Similarity	0.5686	NPC473930
Remote Similarity	0.5682	NPC192270
Remote Similarity	0.5677	NPC96102
Remote Similarity	0.5677	NPC218268
Remote Similarity	0.5672	NPC474430
Remote Similarity	0.5671	NPC469763
Remote Similarity	0.5671	NPC469786
Remote Similarity	0.5671	NPC73952
Remote Similarity	0.5671	NPC259644
Remote Similarity	0.5671	NPC471132
Remote Similarity	0.5671	NPC469765
Remote Similarity	0.5671	NPC25008
Remote Similarity	0.5671	NPC469760
Remote Similarity	0.5669	NPC316202
Remote Similarity	0.5669	NPC88097
Remote Similarity	0.5667	NPC101372
Remote Similarity	0.5663	NPC129721
Remote Similarity	0.5658	NPC207428
Remote Similarity	0.5656	NPC14326
Remote Similarity	0.5655	NPC88970
Remote Similarity	0.5655	NPC16667
Remote Similarity	0.5655	NPC282231
Remote Similarity	0.5652	NPC129042
Remote Similarity	0.5645	NPC3210
Remote Similarity	0.5644	NPC40070
Remote Similarity	0.5641	NPC150259
Remote Similarity	0.5641	NPC84911
Remote Similarity	0.5641	NPC125746
Remote Similarity	0.5641	NPC105127
Remote Similarity	0.5636	NPC70922
Remote Similarity	0.5636	NPC471458
Remote Similarity	0.5636	NPC207726
Remote Similarity	0.5636	NPC212376
Remote Similarity	0.5636	NPC211572

Drug Structure

NPD1498 OpenBabel08211701082D 21 23 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 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 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 Cl 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 3.2824 1.2826 0.0000 H 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 10 2 0 0 0 0 4 12 2 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 13 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 14 1 0 0 0 0 8 18 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 12 17 1 0 0 0 0 13 19 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 18 2 0 0 0 0 20 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008128
DrugBank	DB01511
ChEMBL	CHEMBL268254
IUPHAR/BPS
PharmaGKB
KEGG Drug	D07784
PubChem CID
ChEBI	135295
CAS Number	2894-67-9

Drug Properties

Molecular Weight	304.02
ALogP	1.0996
MLogP	2.56
XLogP	3.971
HDA	3
HBD	1
Rotatable Bonds	4
TPSA	44.95
RO5 Violation	0