NPASS drugs

Drug Information

Drug ID:	NPD3232
Drug Name:
Molecular Formula:	C19H14ClN7
Canonical SMILES:	N#Cc1cnn2c1[nH]c(=NCc1ccc(cc1)Cl)[nH]c2=Nc1ccccc1
Standard InCHI:	InChI=1S/C19H14ClN7/c20-15-8-6-13(7-9-15)11-22-18-25-17-14(10-21)12-23-27(17)19(26-18)24-16-4-2-1-3-5-16/h1-9,12H,11H2,(H2,22,24,25,26)
Standard InCHIKey:	QCVULERVJOYHCP-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3232

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	1210
0.1-0.2	11261
0.2-0.3	13086
0.3-0.4	2815
0.4-0.5	1964
0.5-0.6	525
0.6-0.7	29
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	0.6685	NPC476464
Remote Similarity	0.6512	NPC315348
Remote Similarity	0.6512	NPC32002
Remote Similarity	0.6436	NPC471579
Remote Similarity	0.6349	NPC317054
Remote Similarity	0.6343	NPC476454
Remote Similarity	0.6294	NPC101165
Remote Similarity	0.627	NPC470203
Remote Similarity	0.6216	NPC470204
Remote Similarity	0.6196	NPC477887
Remote Similarity	0.6175	NPC120070
Remote Similarity	0.6168	NPC27740
Remote Similarity	0.6168	NPC52764
Remote Similarity	0.6167	NPC114209
Remote Similarity	0.6162	NPC477591
Remote Similarity	0.6129	NPC122141
Remote Similarity	0.6111	NPC125416
Remote Similarity	0.6111	NPC143872
Remote Similarity	0.6096	NPC225018
Remote Similarity	0.6064	NPC317105
Remote Similarity	0.6056	NPC204141
Remote Similarity	0.6034	NPC477890
Remote Similarity	0.6033	NPC325903
Remote Similarity	0.6023	NPC125746
Remote Similarity	0.6023	NPC150259
Remote Similarity	0.6012	NPC471322
Remote Similarity	0.6011	NPC279081
Remote Similarity	0.6011	NPC230002
Remote Similarity	0.6	NPC476219
Remote Similarity	0.5988	NPC182570
Remote Similarity	0.5988	NPC265605
Remote Similarity	0.5988	NPC48564
Remote Similarity	0.5978	NPC470233
Remote Similarity	0.5969	NPC314919
Remote Similarity	0.5954	NPC282398
Remote Similarity	0.5941	NPC166424
Remote Similarity	0.5941	NPC245244
Remote Similarity	0.5941	NPC146373
Remote Similarity	0.5934	NPC63545
Remote Similarity	0.5934	NPC288838
Remote Similarity	0.5932	NPC314102
Remote Similarity	0.5932	NPC471312
Remote Similarity	0.5932	NPC251722
Remote Similarity	0.5932	NPC105127
Remote Similarity	0.5922	NPC284635
Remote Similarity	0.5914	NPC476297
Remote Similarity	0.5913	NPC469308
Remote Similarity	0.5909	NPC83381
Remote Similarity	0.5906	NPC75999
Remote Similarity	0.5902	NPC469811
Remote Similarity	0.5902	NPC179787
Remote Similarity	0.5902	NPC201380
Remote Similarity	0.5891	NPC471593
Remote Similarity	0.5879	NPC86288
Remote Similarity	0.5876	NPC96102
Remote Similarity	0.5873	NPC44773
Remote Similarity	0.5873	NPC215584
Remote Similarity	0.587	NPC321911
Remote Similarity	0.5866	NPC110126
Remote Similarity	0.5859	NPC47596
Remote Similarity	0.5859	NPC307191
Remote Similarity	0.5855	NPC116961
Remote Similarity	0.5854	NPC288232
Remote Similarity	0.5843	NPC84911
Remote Similarity	0.5838	NPC53947
Remote Similarity	0.5838	NPC40070
Remote Similarity	0.5833	NPC469779
Remote Similarity	0.5833	NPC469761
Remote Similarity	0.5833	NPC469768
Remote Similarity	0.5833	NPC469784
Remote Similarity	0.5833	NPC469780
Remote Similarity	0.5833	NPC469767
Remote Similarity	0.5833	NPC49217
Remote Similarity	0.5833	NPC469783
Remote Similarity	0.5829	NPC82295
Remote Similarity	0.5829	NPC471609
Remote Similarity	0.5828	NPC314141
Remote Similarity	0.5824	NPC46358
Remote Similarity	0.582	NPC56765
Remote Similarity	0.5818	NPC84268
Remote Similarity	0.5812	NPC162799
Remote Similarity	0.5808	NPC91958
Remote Similarity	0.5801	NPC469766
Remote Similarity	0.58	NPC108011
Remote Similarity	0.5798	NPC115049
Remote Similarity	0.5787	NPC261195
Remote Similarity	0.5787	NPC29886
Remote Similarity	0.5778	NPC73767
Remote Similarity	0.5767	NPC216643
Remote Similarity	0.5767	NPC286427
Remote Similarity	0.5767	NPC316910
Remote Similarity	0.5756	NPC315617
Remote Similarity	0.5756	NPC316018
Remote Similarity	0.5756	NPC314058
Remote Similarity	0.5756	NPC316359
Remote Similarity	0.5746	NPC59084
Remote Similarity	0.5746	NPC115611
Remote Similarity	0.5737	NPC41257
Remote Similarity	0.5737	NPC300238
Remote Similarity	0.5732	NPC235843
Remote Similarity	0.573	NPC198988
Remote Similarity	0.5729	NPC16659
Remote Similarity	0.5723	NPC250361
Remote Similarity	0.5722	NPC169433
Remote Similarity	0.5714	NPC63157
Remote Similarity	0.5714	NPC54102
Remote Similarity	0.5714	NPC476131
Remote Similarity	0.5714	NPC162689
Remote Similarity	0.5714	NPC164802
Remote Similarity	0.5714	NPC143603
Remote Similarity	0.5714	NPC473868
Remote Similarity	0.5714	NPC302790
Remote Similarity	0.5706	NPC473930
Remote Similarity	0.5699	NPC282531
Remote Similarity	0.5699	NPC280864
Remote Similarity	0.5699	NPC17751
Remote Similarity	0.5698	NPC476322
Remote Similarity	0.5698	NPC325252
Remote Similarity	0.5691	NPC88097
Remote Similarity	0.5691	NPC138842
Remote Similarity	0.5686	NPC472289
Remote Similarity	0.5684	NPC236711
Remote Similarity	0.5683	NPC190296
Remote Similarity	0.5682	NPC69914
Remote Similarity	0.5682	NPC22079
Remote Similarity	0.5678	NPC265710
Remote Similarity	0.5677	NPC253687
Remote Similarity	0.567	NPC130570
Remote Similarity	0.5663	NPC201634
Remote Similarity	0.5659	NPC2949
Remote Similarity	0.5657	NPC473762
Remote Similarity	0.5657	NPC280852
Remote Similarity	0.5655	NPC240136
Remote Similarity	0.5655	NPC297486
Remote Similarity	0.5655	NPC471402
Remote Similarity	0.5654	NPC92796
Remote Similarity	0.5654	NPC135141
Remote Similarity	0.5654	NPC206819
Remote Similarity	0.5654	NPC318065
Remote Similarity	0.565	NPC475450
Remote Similarity	0.5648	NPC247987
Remote Similarity	0.5648	NPC478184
Remote Similarity	0.5645	NPC470111
Remote Similarity	0.5645	NPC21605
Remote Similarity	0.5642	NPC471603
Remote Similarity	0.5636	NPC187036
Remote Similarity	0.5635	NPC208060
Remote Similarity	0.5628	NPC473380
Remote Similarity	0.5628	NPC240088
Remote Similarity	0.5625	NPC473587
Remote Similarity	0.5622	NPC159856
Remote Similarity	0.5622	NPC477891
Remote Similarity	0.5622	NPC314372
Remote Similarity	0.5619	NPC195507
Remote Similarity	0.5619	NPC2165
Remote Similarity	0.5611	NPC216159
Remote Similarity	0.561	NPC27802
Remote Similarity	0.5608	NPC232798
Remote Similarity	0.5607	NPC122718

Drug Structure

NPD3232 OpenBabel08211703112D 29 32 0 0 0 0 0 0 0 0999 V2000 3.4641 0.0000 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 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 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 -5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 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 -5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3272 -2.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3364 -1.5827 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 -0.6581 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 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 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9964 -2.9644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 -0.6691 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 -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 -2.5981 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 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 5 2 0 0 0 0 4 16 2 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 6 13 2 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 15 2 0 0 0 0 9 15 1 0 0 0 0 10 14 1 0 0 0 0 10 21 3 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 12 14 1 0 0 0 0 12 23 2 0 0 0 0 14 17 2 0 0 0 0 15 20 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 17 27 1 0 0 0 0 18 22 2 3 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 19 24 2 3 0 0 0 19 26 1 0 0 0 0 19 27 1 0 0 0 0 23 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB006519
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	24779676
ChEBI
CAS Number

Drug Properties

Molecular Weight	375.10
ALogP	0.1387
MLogP	2.67
XLogP	5.232
HDA	7
HBD	2
Rotatable Bonds	4
TPSA	90.39
RO5 Violation	1