NPASS drugs

Drug Information

Drug ID:	NPD3758
Drug Name:
Molecular Formula:	C20H14Cl4N6
Canonical SMILES:	N=c1nc2nc(Cc3ccc(c(c3)Cl)Cl)c(nc2c([nH]1)N)Cc1ccc(c(c1)Cl)Cl
Standard InCHI:	InChI=1S/C20H14Cl4N6/c21-11-3-1-9(5-13(11)23)7-15-16(8-10-2-4-12(22)14(24)6-10)28-19-17(27-15)18(25)29-20(26)30-19/h1-6H,7-8H2,(H4,25,26,28,29,30)
Standard InCHIKey:	BQHNVQLDZHGCDH-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3758

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	990
0.1-0.2	10541
0.2-0.3	13007
0.3-0.4	3824
0.4-0.5	1976
0.5-0.6	509
0.6-0.7	43
0.7-0.8	0
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
Remote Similarity	0.6607	NPC114209
Remote Similarity	0.6585	NPC32002
Remote Similarity	0.6585	NPC315348
Remote Similarity	0.6552	NPC122141
Remote Similarity	0.6514	NPC225018
Remote Similarity	0.6494	NPC477591
Remote Similarity	0.6446	NPC284635
Remote Similarity	0.642	NPC470203
Remote Similarity	0.6391	NPC204141
Remote Similarity	0.6364	NPC54102
Remote Similarity	0.6364	NPC162689
Remote Similarity	0.6364	NPC470204
Remote Similarity	0.6358	NPC101165
Remote Similarity	0.629	NPC83381
Remote Similarity	0.6286	NPC476464
Remote Similarity	0.6265	NPC125746
Remote Similarity	0.625	NPC115611
Remote Similarity	0.623	NPC317054
Remote Similarity	0.6229	NPC476219
Remote Similarity	0.6226	NPC122718
Remote Similarity	0.6209	NPC143156
Remote Similarity	0.6171	NPC325903
Remote Similarity	0.6136	NPC120070
Remote Similarity	0.6136	NPC476297
Remote Similarity	0.6129	NPC148140
Remote Similarity	0.6124	NPC475990
Remote Similarity	0.609	NPC81561
Remote Similarity	0.6069	NPC63545
Remote Similarity	0.6069	NPC478186
Remote Similarity	0.6069	NPC143872
Remote Similarity	0.6066	NPC116961
Remote Similarity	0.6049	NPC250361
Remote Similarity	0.6049	NPC469949
Remote Similarity	0.6048	NPC198988
Remote Similarity	0.6034	NPC179787
Remote Similarity	0.6034	NPC201380
Remote Similarity	0.6034	NPC469811
Remote Similarity	0.6024	NPC473930
Remote Similarity	0.6012	NPC325252
Remote Similarity	0.6	NPC22079
Remote Similarity	0.6	NPC321911
Remote Similarity	0.6	NPC88097
Remote Similarity	0.6	NPC21429
Remote Similarity	0.5988	NPC20144
Remote Similarity	0.5979	NPC307191
Remote Similarity	0.5976	NPC473762
Remote Similarity	0.5975	NPC215519
Remote Similarity	0.5964	NPC475450
Remote Similarity	0.5947	NPC471609
Remote Similarity	0.5944	NPC221786
Remote Similarity	0.5944	NPC474880
Remote Similarity	0.5939	NPC473587
Remote Similarity	0.5934	NPC247987
Remote Similarity	0.5934	NPC317105
Remote Similarity	0.593	NPC476454
Remote Similarity	0.5926	NPC314919
Remote Similarity	0.592	NPC471617
Remote Similarity	0.5917	NPC216159
Remote Similarity	0.5916	NPC108011
Remote Similarity	0.5912	NPC229173
Remote Similarity	0.5909	NPC288445
Remote Similarity	0.5904	NPC475428
Remote Similarity	0.5882	NPC251722
Remote Similarity	0.5882	NPC314102
Remote Similarity	0.5871	NPC469308
Remote Similarity	0.5871	NPC314141
Remote Similarity	0.5868	NPC179365
Remote Similarity	0.5867	NPC316018
Remote Similarity	0.5867	NPC315617
Remote Similarity	0.5867	NPC316359
Remote Similarity	0.5867	NPC314058
Remote Similarity	0.5855	NPC77294
Remote Similarity	0.5855	NPC302790
Remote Similarity	0.5851	NPC280852
Remote Similarity	0.5847	NPC478184
Remote Similarity	0.5847	NPC162799
Remote Similarity	0.5843	NPC469975
Remote Similarity	0.5842	NPC88110
Remote Similarity	0.5819	NPC282531
Remote Similarity	0.5814	NPC312092
Remote Similarity	0.581	NPC232798
Remote Similarity	0.5802	NPC41174
Remote Similarity	0.5801	NPC236711
Remote Similarity	0.5796	NPC288232
Remote Similarity	0.578	NPC59084
Remote Similarity	0.578	NPC2949
Remote Similarity	0.5769	NPC300238
Remote Similarity	0.5769	NPC293487
Remote Similarity	0.5763	NPC470111
Remote Similarity	0.5761	NPC478182
Remote Similarity	0.5747	NPC63157
Remote Similarity	0.5747	NPC473868
Remote Similarity	0.5746	NPC115049
Remote Similarity	0.5739	NPC470440
Remote Similarity	0.5731	NPC218268
Remote Similarity	0.5723	NPC476566
Remote Similarity	0.5722	NPC474897
Remote Similarity	0.5714	NPC193740
Remote Similarity	0.5699	NPC478183
Remote Similarity	0.5698	NPC33421
Remote Similarity	0.5697	NPC245244
Remote Similarity	0.5697	NPC146373
Remote Similarity	0.5697	NPC166424
Remote Similarity	0.5682	NPC242556
Remote Similarity	0.568	NPC471322
Remote Similarity	0.5674	NPC21605
Remote Similarity	0.5673	NPC325599
Remote Similarity	0.5671	NPC46358
Remote Similarity	0.5667	NPC470233
Remote Similarity	0.5665	NPC169433
Remote Similarity	0.5663	NPC476140
Remote Similarity	0.5652	NPC91958
Remote Similarity	0.5645	NPC280864
Remote Similarity	0.5645	NPC195507
Remote Similarity	0.5645	NPC17751
Remote Similarity	0.5645	NPC2165
Remote Similarity	0.5645	NPC274229
Remote Similarity	0.5642	NPC161550
Remote Similarity	0.5632	NPC471579
Remote Similarity	0.5632	NPC297034
Remote Similarity	0.5625	NPC313449
Remote Similarity	0.5625	NPC192209
Remote Similarity	0.5622	NPC478185
Remote Similarity	0.5621	NPC282398
Remote Similarity	0.5618	NPC288838
Remote Similarity	0.5611	NPC40070
Remote Similarity	0.5607	NPC471312

Drug Structure

NPD3758 OpenBabel08211704332D 34 37 0 0 0 0 0 0 0 0999 V2000 -2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -6.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -5.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 N 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 -0.8660 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 9 1 0 0 0 0 2 4 2 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 5 9 2 0 0 0 0 5 13 1 0 0 0 0 6 10 2 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 11 13 2 0 0 0 0 11 21 1 0 0 0 0 12 14 2 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 27 2 0 0 0 0 16 28 2 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 17 27 1 0 0 0 0 18 25 1 0 0 0 0 18 29 1 0 0 0 0 19 28 1 0 0 0 0 19 30 2 0 0 0 0 20 26 2 0 0 0 0 20 29 1 0 0 0 0 20 30 1 0 0 0 0 25 31 1 0 0 0 0 25 32 1 0 0 0 0 26 33 1 0 0 0 0 29 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC012326
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	457365
ChEBI
CAS Number

Drug Properties

Molecular Weight	478.00
ALogP	1.819
MLogP	2.56
XLogP	5.384
HDA	6
HBD	3
Rotatable Bonds	9
TPSA	100.04
RO5 Violation	1