NPASS drugs

Drug Information

Drug ID:	NPD676
Drug Name:	AVE-0657
Molecular Formula:	C12H10ClN3S
Canonical SMILES:	Cc1csc(c1Nc1nc2c([nH]1)cccc2)Cl
Standard InCHI:	InChI=1S/C12H10ClN3S/c1-7-6-17-11(13)10(7)16-12-14-8-4-2-3-5-9(8)15-12/h2-6H,1H3,(H2,14,15,16)
Standard InCHIKey:	VCZHIOCRVCECIJ-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD676

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	2158
0.1-0.2	14004
0.2-0.3	10639
0.3-0.4	1945
0.4-0.5	1552
0.5-0.6	531
0.6-0.7	55
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	0.7841	NPC314557
Intermediate Similarity	0.7753	NPC315715
Intermediate Similarity	0.7716	NPC216159
Intermediate Similarity	0.7679	NPC114209
Intermediate Similarity	0.744	NPC42483
Intermediate Similarity	0.7232	NPC300238
Remote Similarity	0.6935	NPC469308
Remote Similarity	0.6806	NPC471609
Remote Similarity	0.6615	NPC164228
Remote Similarity	0.6452	NPC470204
Remote Similarity	0.6448	NPC161108
Remote Similarity	0.6441	NPC115611
Remote Similarity	0.6429	NPC148592
Remote Similarity	0.6417	NPC470203
Remote Similarity	0.6406	NPC317054
Remote Similarity	0.6391	NPC273714
Remote Similarity	0.6389	NPC204141
Remote Similarity	0.6374	NPC282531
Remote Similarity	0.6353	NPC75999
Remote Similarity	0.6348	NPC284635
Remote Similarity	0.6313	NPC88121
Remote Similarity	0.631	NPC474791
Remote Similarity	0.631	NPC41174
Remote Similarity	0.6278	NPC320863
Remote Similarity	0.6277	NPC122141
Remote Similarity	0.6271	NPC125746
Remote Similarity	0.6237	NPC476297
Remote Similarity	0.6237	NPC476219
Remote Similarity	0.623	NPC179787
Remote Similarity	0.623	NPC201380
Remote Similarity	0.6216	NPC470823
Remote Similarity	0.6196	NPC321911
Remote Similarity	0.6175	NPC63545
Remote Similarity	0.6163	NPC250361
Remote Similarity	0.6158	NPC198988
Remote Similarity	0.615	NPC49051
Remote Similarity	0.6149	NPC473587
Remote Similarity	0.6141	NPC469811
Remote Similarity	0.6129	NPC216713
Remote Similarity	0.6124	NPC325252
Remote Similarity	0.6114	NPC22079
Remote Similarity	0.6114	NPC475428
Remote Similarity	0.6105	NPC69277
Remote Similarity	0.6104	NPC39092
Remote Similarity	0.6103	NPC116555
Remote Similarity	0.6092	NPC287895
Remote Similarity	0.6092	NPC473762
Remote Similarity	0.608	NPC179365
Remote Similarity	0.608	NPC475450
Remote Similarity	0.6073	NPC253687
Remote Similarity	0.6069	NPC151779
Remote Similarity	0.6064	NPC120070
Remote Similarity	0.6053	NPC477591
Remote Similarity	0.6034	NPC218268
Remote Similarity	0.6024	NPC143156
Remote Similarity	0.6011	NPC325903
Remote Similarity	0.601	NPC473380
Remote Similarity	0.601	NPC240088
Remote Similarity	0.6	NPC143872
Remote Similarity	0.6	NPC307191
Remote Similarity	0.6	NPC236711
Remote Similarity	0.599	NPC476341
Remote Similarity	0.598	NPC265710
Remote Similarity	0.5968	NPC471957
Remote Similarity	0.5963	NPC282247
Remote Similarity	0.5959	NPC247987
Remote Similarity	0.5959	NPC317105
Remote Similarity	0.5955	NPC473930
Remote Similarity	0.595	NPC314919
Remote Similarity	0.595	NPC16659
Remote Similarity	0.595	NPC41982
Remote Similarity	0.5934	NPC88097
Remote Similarity	0.592	NPC47596
Remote Similarity	0.5918	NPC474168
Remote Similarity	0.5914	NPC288838
Remote Similarity	0.5912	NPC84911
Remote Similarity	0.5907	NPC225018
Remote Similarity	0.5904	NPC53947
Remote Similarity	0.5897	NPC49217
Remote Similarity	0.5894	NPC314058
Remote Similarity	0.5894	NPC316018
Remote Similarity	0.5894	NPC316359
Remote Similarity	0.5894	NPC315617
Remote Similarity	0.5882	NPC267811
Remote Similarity	0.586	NPC470440
Remote Similarity	0.5856	NPC96102
Remote Similarity	0.5856	NPC261195
Remote Similarity	0.5856	NPC29886
Remote Similarity	0.5855	NPC229173
Remote Similarity	0.5847	NPC110126
Remote Similarity	0.5847	NPC73767
Remote Similarity	0.5842	NPC200214
Remote Similarity	0.5842	NPC232798
Remote Similarity	0.5826	NPC147810
Remote Similarity	0.5824	NPC105127
Remote Similarity	0.5815	NPC469779
Remote Similarity	0.5815	NPC469780
Remote Similarity	0.5815	NPC469784
Remote Similarity	0.5815	NPC469783
Remote Similarity	0.5815	NPC469767
Remote Similarity	0.5815	NPC469768
Remote Similarity	0.5815	NPC2949
Remote Similarity	0.5815	NPC59084
Remote Similarity	0.5815	NPC469761
Remote Similarity	0.581	NPC82295
Remote Similarity	0.5806	NPC71238
Remote Similarity	0.5803	NPC475990
Remote Similarity	0.5803	NPC474880
Remote Similarity	0.5803	NPC221786
Remote Similarity	0.58	NPC280852
Remote Similarity	0.5795	NPC476140
Remote Similarity	0.5784	NPC469766
Remote Similarity	0.5784	NPC63157
Remote Similarity	0.5784	NPC473868
Remote Similarity	0.5773	NPC471603
Remote Similarity	0.5765	NPC274229
Remote Similarity	0.5761	NPC312092
Remote Similarity	0.5758	NPC91895
Remote Similarity	0.5758	NPC97343
Remote Similarity	0.5753	NPC190296
Remote Similarity	0.574	NPC173344
Remote Similarity	0.573	NPC279081
Remote Similarity	0.5729	NPC82331
Remote Similarity	0.5727	NPC54981
Remote Similarity	0.5723	NPC317642
Remote Similarity	0.5722	NPC242556
Remote Similarity	0.5714	NPC149014
Remote Similarity	0.5714	NPC314141
Remote Similarity	0.5714	NPC162799
Remote Similarity	0.5707	NPC470233
Remote Similarity	0.5707	NPC108011
Remote Similarity	0.5699	NPC197068
Remote Similarity	0.5699	NPC476454
Remote Similarity	0.5691	NPC314372
Remote Similarity	0.5678	NPC474897
Remote Similarity	0.5672	NPC316756
Remote Similarity	0.5671	NPC69843
Remote Similarity	0.567	NPC216643
Remote Similarity	0.5664	NPC77022
Remote Similarity	0.5661	NPC478186
Remote Similarity	0.5659	NPC83381
Remote Similarity	0.5652	NPC187145
Remote Similarity	0.5645	NPC230002
Remote Similarity	0.5644	NPC151635
Remote Similarity	0.5644	NPC474958
Remote Similarity	0.5641	NPC92796
Remote Similarity	0.5641	NPC135141
Remote Similarity	0.564	NPC474180
Remote Similarity	0.564	NPC188821
Remote Similarity	0.5639	NPC216221
Remote Similarity	0.5637	NPC249662
Remote Similarity	0.5635	NPC8104
Remote Similarity	0.5632	NPC21605
Remote Similarity	0.5632	NPC477134
Remote Similarity	0.5632	NPC470111
Remote Similarity	0.5628	NPC156003
Remote Similarity	0.5619	NPC476464
Remote Similarity	0.5616	NPC248454
Remote Similarity	0.5608	NPC159856
Remote Similarity	0.5606	NPC280864
Remote Similarity	0.5606	NPC17751
Remote Similarity	0.5602	NPC2272
Remote Similarity	0.5602	NPC124005
Remote Similarity	0.5602	NPC161550
Remote Similarity	0.5602	NPC37548

Drug Structure

External Identifiers

TTD	DIB008664
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	263.03
ALogP	0.9255
MLogP	2.23
XLogP	3.411
HDA	3
HBD	2
Rotatable Bonds	4
TPSA	68.95
RO5 Violation	0