NPASS drugs

Drug Information

Drug ID:	NPD9254
Drug Name:	Tirapazamine
Molecular Formula:	C7H6N4O2
Canonical SMILES:	Nc1nn(=O)c2c(n1=O)cccc2
Standard InCHI:	InChI=1S/C7H6N4O2/c8-7-9-11(13)6-4-2-1-3-5(6)10(7)12/h1-4H,(H2,8,9)
Standard InCHIKey:	ORYDPOVDJJZGHQ-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9254

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	2551
0.1-0.2	13776
0.2-0.3	10572
0.3-0.4	1926
0.4-0.5	1645
0.5-0.6	389
0.6-0.7	25
0.7-0.8	6
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	0.7692	NPC75999
Intermediate Similarity	0.7467	NPC216159
Intermediate Similarity	0.7403	NPC42483
Intermediate Similarity	0.7205	NPC120070
Intermediate Similarity	0.7107	NPC114209
Intermediate Similarity	0.7092	NPC143156
Remote Similarity	0.6763	NPC317054
Remote Similarity	0.6568	NPC300238
Remote Similarity	0.6514	NPC314557
Remote Similarity	0.6441	NPC315715
Remote Similarity	0.6338	NPC24060
Remote Similarity	0.6298	NPC47596
Remote Similarity	0.6265	NPC204141
Remote Similarity	0.6259	NPC213774
Remote Similarity	0.6242	NPC84268
Remote Similarity	0.6221	NPC236711
Remote Similarity	0.6207	NPC224632
Remote Similarity	0.6207	NPC225018
Remote Similarity	0.6149	NPC470204
Remote Similarity	0.6114	NPC470203
Remote Similarity	0.6108	NPC476341
Remote Similarity	0.6093	NPC148140
Remote Similarity	0.6084	NPC88121
Remote Similarity	0.6059	NPC288445
Remote Similarity	0.6053	NPC81561
Remote Similarity	0.6024	NPC115611
Remote Similarity	0.6024	NPC284635
Remote Similarity	0.6013	NPC54102
Remote Similarity	0.6013	NPC162689
Remote Similarity	0.6012	NPC476297
Remote Similarity	0.6012	NPC476219
Remote Similarity	0.5978	NPC278874
Remote Similarity	0.5966	NPC122141
Remote Similarity	0.5957	NPC317642
Remote Similarity	0.5944	NPC164664
Remote Similarity	0.5939	NPC125746
Remote Similarity	0.5935	NPC215519
Remote Similarity	0.5934	NPC471579
Remote Similarity	0.5934	NPC95898
Remote Similarity	0.5932	NPC253687
Remote Similarity	0.5918	NPC231655
Remote Similarity	0.5915	NPC198988
Remote Similarity	0.5912	NPC476686
Remote Similarity	0.5912	NPC105758
Remote Similarity	0.5912	NPC476688
Remote Similarity	0.5906	NPC470111
Remote Similarity	0.5882	NPC108011
Remote Similarity	0.5879	NPC325252
Remote Similarity	0.5879	NPC208060
Remote Similarity	0.5872	NPC282531
Remote Similarity	0.5856	NPC32534
Remote Similarity	0.5848	NPC63545
Remote Similarity	0.5829	NPC471609
Remote Similarity	0.5823	NPC46358
Remote Similarity	0.5814	NPC179787
Remote Similarity	0.5814	NPC201380
Remote Similarity	0.5814	NPC469811
Remote Similarity	0.581	NPC247987
Remote Similarity	0.5786	NPC122718
Remote Similarity	0.578	NPC321911
Remote Similarity	0.5775	NPC144114
Remote Similarity	0.5775	NPC477891
Remote Similarity	0.5774	NPC88097
Remote Similarity	0.5771	NPC36168
Remote Similarity	0.5759	NPC41174
Remote Similarity	0.5758	NPC469308
Remote Similarity	0.5756	NPC478186
Remote Similarity	0.5724	NPC314141
Remote Similarity	0.5714	NPC135488
Remote Similarity	0.5714	NPC250361
Remote Similarity	0.5714	NPC476140
Remote Similarity	0.5714	NPC313362
Remote Similarity	0.5698	NPC470440
Remote Similarity	0.5691	NPC307191
Remote Similarity	0.5682	NPC325903
Remote Similarity	0.5674	NPC316910
Remote Similarity	0.5671	NPC22079
Remote Similarity	0.5667	NPC79911
Remote Similarity	0.5665	NPC143872
Remote Similarity	0.5665	NPC116555
Remote Similarity	0.5644	NPC473762
Remote Similarity	0.5616	NPC83987
Remote Similarity	0.5611	NPC120798
Remote Similarity	0.5611	NPC285635
Remote Similarity	0.561	NPC473587

Drug Structure

External Identifiers

TTD	DIB016952
DrugBank	DB04858
ChEMBL	CHEMBL50882
IUPHAR/BPS
PharmaGKB
KEGG Drug	D06167
PubChem CID
ChEBI	78887
CAS Number	27314-97-2

Drug Properties

Molecular Weight	178.05
ALogP	-1.3078
MLogP	1.57
XLogP	0.827
HDA	2
HBD	1
Rotatable Bonds	1
TPSA	89.83
RO5 Violation	0