NPASS drugs

Drug Information

Drug ID:	NPD1502
Drug Name:	Clonazepam
Molecular Formula:	C15H10ClN3O3
Canonical SMILES:	OC1=Nc2ccc(cc2C(=NC1)c1ccccc1Cl)N(=O)=O
Standard InCHI:	InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20)
Standard InCHIKey:	DGBIGWXXNGSACT-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD1502

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	243
0.1-0.2	4242
0.2-0.3	12728
0.3-0.4	9990
0.4-0.5	3018
0.5-0.6	643
0.6-0.7	24
0.7-0.8	1
0.8-0.85	0
0.85-0.9	1
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
High Similarity	0.8504	NPC317564
Intermediate Similarity	0.7123	NPC325599
Remote Similarity	0.6929	NPC323726
Remote Similarity	0.6871	NPC313352
Remote Similarity	0.6694	NPC78154
Remote Similarity	0.669	NPC476950
Remote Similarity	0.6447	NPC159589
Remote Similarity	0.6403	NPC187036
Remote Similarity	0.6383	NPC147957
Remote Similarity	0.6369	NPC477890
Remote Similarity	0.6357	NPC205652
Remote Similarity	0.6288	NPC316435
Remote Similarity	0.6279	NPC476483
Remote Similarity	0.6277	NPC302790
Remote Similarity	0.6269	NPC178681
Remote Similarity	0.6269	NPC471310
Remote Similarity	0.6242	NPC478079
Remote Similarity	0.6241	NPC470550
Remote Similarity	0.6224	NPC192209
Remote Similarity	0.617	NPC296163
Remote Similarity	0.6111	NPC313449
Remote Similarity	0.6084	NPC115049
Remote Similarity	0.6077	NPC108800
Remote Similarity	0.6069	NPC264580
Remote Similarity	0.6011	NPC471785
Remote Similarity	0.6	NPC15839
Remote Similarity	0.5975	NPC32002
Remote Similarity	0.5975	NPC315348
Remote Similarity	0.5973	NPC328683
Remote Similarity	0.5973	NPC283130
Remote Similarity	0.5971	NPC37584
Remote Similarity	0.5968	NPC307456
Remote Similarity	0.5944	NPC314141
Remote Similarity	0.5942	NPC313810
Remote Similarity	0.5938	NPC471638
Remote Similarity	0.5929	NPC164802
Remote Similarity	0.5923	NPC191444
Remote Similarity	0.5918	NPC162689
Remote Similarity	0.5918	NPC54102
Remote Similarity	0.5903	NPC471318
Remote Similarity	0.5897	NPC184437
Remote Similarity	0.5896	NPC311242
Remote Similarity	0.589	NPC148140
Remote Similarity	0.5882	NPC197680
Remote Similarity	0.5882	NPC259098
Remote Similarity	0.5878	NPC226438
Remote Similarity	0.5862	NPC288232
Remote Similarity	0.5859	NPC203076
Remote Similarity	0.585	NPC81561
Remote Similarity	0.5846	NPC176858
Remote Similarity	0.5827	NPC474559
Remote Similarity	0.5816	NPC77294
Remote Similarity	0.5814	NPC473031
Remote Similarity	0.5813	NPC243162
Remote Similarity	0.5786	NPC122553
Remote Similarity	0.5783	NPC37548
Remote Similarity	0.5769	NPC12429
Remote Similarity	0.5769	NPC262393
Remote Similarity	0.5765	NPC477887
Remote Similarity	0.5758	NPC254798
Remote Similarity	0.575	NPC471312
Remote Similarity	0.5746	NPC161972
Remote Similarity	0.5746	NPC303045
Remote Similarity	0.5742	NPC9856
Remote Similarity	0.5733	NPC215519
Remote Similarity	0.5732	NPC242556
Remote Similarity	0.5732	NPC256893
Remote Similarity	0.5731	NPC477591
Remote Similarity	0.5725	NPC470877
Remote Similarity	0.5724	NPC317758
Remote Similarity	0.5723	NPC475707
Remote Similarity	0.5706	NPC476464
Remote Similarity	0.5706	NPC51054
Remote Similarity	0.5706	NPC277157
Remote Similarity	0.5689	NPC187951
Remote Similarity	0.5686	NPC325013
Remote Similarity	0.5686	NPC474926
Remote Similarity	0.5686	NPC122718
Remote Similarity	0.5682	NPC172128
Remote Similarity	0.5682	NPC159178
Remote Similarity	0.5682	NPC141139
Remote Similarity	0.5682	NPC471307
Remote Similarity	0.5682	NPC209764
Remote Similarity	0.5682	NPC116961
Remote Similarity	0.5682	NPC78041
Remote Similarity	0.5682	NPC74936
Remote Similarity	0.5682	NPC121872
Remote Similarity	0.5679	NPC471574
Remote Similarity	0.5677	NPC101372
Remote Similarity	0.5671	NPC190296
Remote Similarity	0.5669	NPC476687
Remote Similarity	0.5669	NPC476689
Remote Similarity	0.5669	NPC476685
Remote Similarity	0.5669	NPC22079
Remote Similarity	0.5649	NPC111233
Remote Similarity	0.5647	NPC38736
Remote Similarity	0.5647	NPC470507
Remote Similarity	0.5642	NPC288785
Remote Similarity	0.5641	NPC314431
Remote Similarity	0.5641	NPC280807
Remote Similarity	0.5641	NPC226662
Remote Similarity	0.564	NPC6436
Remote Similarity	0.5634	NPC79618
Remote Similarity	0.5629	NPC321617
Remote Similarity	0.5629	NPC470111
Remote Similarity	0.5621	NPC46358
Remote Similarity	0.5617	NPC169433
Remote Similarity	0.5614	NPC184476
Remote Similarity	0.5614	NPC285469
Remote Similarity	0.5613	NPC250361
Remote Similarity	0.5612	NPC291610
Remote Similarity	0.561	NPC476454
Remote Similarity	0.5603	NPC211551
Remote Similarity	0.5602	NPC159856
Remote Similarity	0.5602	NPC314372
Remote Similarity	0.5602	NPC285731

Drug Structure

NPD1502 OpenBabel08211701082D 23 25 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 -1.6573 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 1.1890 -4.1906 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 0.2334 -4.4853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9220 -4.8707 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 17 1 0 0 0 0 9 19 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 16 1 0 0 0 0 13 18 1 0 0 0 0 14 18 2 0 0 0 0 14 20 1 0 0 0 0 15 17 2 0 0 0 0 19 21 2 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000259
DrugBank	DB01068
ChEMBL	CHEMBL452
IUPHAR/BPS	6963
PharmaGKB	PA449050
KEGG Drug	D00280
PubChem CID	2802
ChEBI	3756
CAS Number	1622-61-3

Drug Properties

Molecular Weight	315.04
ALogP	1.0154
MLogP	2.34
XLogP	3.762
HDA	3
HBD	1
Rotatable Bonds	5
TPSA	88.09
RO5 Violation	0