NPASS drugs

Drug Information

Drug ID:	NPD2318
Drug Name:	U-90042
Molecular Formula:	C17H13ClN6O
Canonical SMILES:	Clc1ccc2c(c1)c1=NCCn1c1n2cnc1c1noc(n1)C1CC1
Standard InCHI:	InChI=1S/C17H13ClN6O/c18-10-3-4-12-11(7-10)15-19-5-6-23(15)17-13(20-8-24(12)17)14-21-16(25-22-14)9-1-2-9/h3-4,7-9H,1-2,5-6H2
Standard InCHIKey:	CLPSAAPUJUVQPP-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2318

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	792
0.1-0.2	11418
0.2-0.3	13601
0.3-0.4	2069
0.4-0.5	1843
0.5-0.6	1081
0.6-0.7	85
0.7-0.8	1
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	0.7214	NPC317054
Remote Similarity	0.697	NPC477591
Remote Similarity	0.6923	NPC471609
Remote Similarity	0.6814	NPC32534
Remote Similarity	0.6696	NPC282247
Remote Similarity	0.6681	NPC267811
Remote Similarity	0.6622	NPC116555
Remote Similarity	0.6553	NPC56233
Remote Similarity	0.6552	NPC293487
Remote Similarity	0.6537	NPC478184
Remote Similarity	0.6537	NPC478182
Remote Similarity	0.6473	NPC478183
Remote Similarity	0.6444	NPC69843
Remote Similarity	0.6432	NPC16659
Remote Similarity	0.6408	NPC478185
Remote Similarity	0.6408	NPC225018
Remote Similarity	0.6404	NPC71238
Remote Similarity	0.64	NPC470111
Remote Similarity	0.6385	NPC265710
Remote Similarity	0.6355	NPC314919
Remote Similarity	0.6349	NPC470323
Remote Similarity	0.6341	NPC236711
Remote Similarity	0.6338	NPC473380
Remote Similarity	0.6338	NPC240088
Remote Similarity	0.6333	NPC156003
Remote Similarity	0.6333	NPC91895
Remote Similarity	0.6329	NPC470203
Remote Similarity	0.6324	NPC476297
Remote Similarity	0.6324	NPC476219
Remote Similarity	0.6322	NPC267078
Remote Similarity	0.6322	NPC935
Remote Similarity	0.632	NPC54981
Remote Similarity	0.6296	NPC474357
Remote Similarity	0.628	NPC470204
Remote Similarity	0.6269	NPC478186
Remote Similarity	0.6244	NPC120070
Remote Similarity	0.6238	NPC114209
Remote Similarity	0.6227	NPC472289
Remote Similarity	0.622	NPC317105
Remote Similarity	0.6216	NPC316018
Remote Similarity	0.6216	NPC314058
Remote Similarity	0.6211	NPC469308
Remote Similarity	0.6204	NPC24864
Remote Similarity	0.6193	NPC108011
Remote Similarity	0.6167	NPC130570
Remote Similarity	0.6164	NPC476341
Remote Similarity	0.6157	NPC12649
Remote Similarity	0.6157	NPC107160
Remote Similarity	0.6154	NPC471603
Remote Similarity	0.6143	NPC315617
Remote Similarity	0.6143	NPC316359
Remote Similarity	0.6135	NPC476464
Remote Similarity	0.6124	NPC122141
Remote Similarity	0.6119	NPC21429
Remote Similarity	0.6103	NPC164664
Remote Similarity	0.6101	NPC477891
Remote Similarity	0.6099	NPC473763
Remote Similarity	0.6099	NPC117244
Remote Similarity	0.6091	NPC308931
Remote Similarity	0.6091	NPC99939
Remote Similarity	0.6073	NPC158055
Remote Similarity	0.6068	NPC469975
Remote Similarity	0.6067	NPC250178
Remote Similarity	0.6063	NPC141612
Remote Similarity	0.6063	NPC17273
Remote Similarity	0.6063	NPC135601
Remote Similarity	0.6059	NPC470440
Remote Similarity	0.605	NPC315348
Remote Similarity	0.605	NPC32002
Remote Similarity	0.6033	NPC476817
Remote Similarity	0.6029	NPC63545
Remote Similarity	0.6019	NPC40070
Remote Similarity	0.6019	NPC194881
Remote Similarity	0.6019	NPC469529
Remote Similarity	0.6019	NPC469938
Remote Similarity	0.6009	NPC49217
Remote Similarity	0.6009	NPC474389
Remote Similarity	0.6	NPC201380
Remote Similarity	0.6	NPC476688
Remote Similarity	0.6	NPC315822
Remote Similarity	0.6	NPC300238
Remote Similarity	0.6	NPC179787
Remote Similarity	0.6	NPC476686
Remote Similarity	0.6	NPC469811
Remote Similarity	0.6	NPC105758
Remote Similarity	0.6	NPC83381
Remote Similarity	0.5992	NPC295452
Remote Similarity	0.5992	NPC171393
Remote Similarity	0.5991	NPC280852
Remote Similarity	0.5991	NPC473376
Remote Similarity	0.599	NPC472260
Remote Similarity	0.5981	NPC278874
Remote Similarity	0.5976	NPC116622
Remote Similarity	0.5975	NPC242923
Remote Similarity	0.5973	NPC188821
Remote Similarity	0.5973	NPC474180
Remote Similarity	0.5972	NPC208060
Remote Similarity	0.5972	NPC161861
Remote Similarity	0.5971	NPC321911
Remote Similarity	0.5962	NPC325903
Remote Similarity	0.5955	NPC307191
Remote Similarity	0.5953	NPC116961
Remote Similarity	0.5948	NPC317701
Remote Similarity	0.5941	NPC470731
Remote Similarity	0.5941	NPC470732
Remote Similarity	0.594	NPC243850
Remote Similarity	0.5938	NPC213629
Remote Similarity	0.5932	NPC85273
Remote Similarity	0.593	NPC325599
Remote Similarity	0.5929	NPC471386
Remote Similarity	0.5926	NPC327095
Remote Similarity	0.5926	NPC312942
Remote Similarity	0.5926	NPC253987
Remote Similarity	0.5919	NPC94752
Remote Similarity	0.5919	NPC476527
Remote Similarity	0.5913	NPC471614
Remote Similarity	0.5911	NPC115595
Remote Similarity	0.5911	NPC277157
Remote Similarity	0.5911	NPC476454
Remote Similarity	0.5909	NPC314281
Remote Similarity	0.5909	NPC40530
Remote Similarity	0.5903	NPC326422
Remote Similarity	0.5903	NPC198673
Remote Similarity	0.5902	NPC40455
Remote Similarity	0.5902	NPC204141
Remote Similarity	0.59	NPC250835
Remote Similarity	0.59	NPC63109
Remote Similarity	0.5897	NPC475288
Remote Similarity	0.5895	NPC134657
Remote Similarity	0.5894	NPC282531
Remote Similarity	0.5893	NPC17059
Remote Similarity	0.589	NPC14325
Remote Similarity	0.589	NPC28848
Remote Similarity	0.589	NPC64436
Remote Similarity	0.5887	NPC21461
Remote Similarity	0.5885	NPC281094
Remote Similarity	0.5885	NPC138842
Remote Similarity	0.5882	NPC476408
Remote Similarity	0.5882	NPC191415
Remote Similarity	0.5882	NPC473218
Remote Similarity	0.5882	NPC470702
Remote Similarity	0.5878	NPC19170
Remote Similarity	0.5872	NPC471579
Remote Similarity	0.5871	NPC65408
Remote Similarity	0.587	NPC168911
Remote Similarity	0.587	NPC474916
Remote Similarity	0.5869	NPC253687
Remote Similarity	0.5866	NPC39092
Remote Similarity	0.5864	NPC248462
Remote Similarity	0.5862	NPC284635
Remote Similarity	0.5862	NPC115611
Remote Similarity	0.5862	NPC238499
Remote Similarity	0.5858	NPC470703
Remote Similarity	0.5856	NPC102755
Remote Similarity	0.5856	NPC470205
Remote Similarity	0.5851	NPC238945
Remote Similarity	0.5848	NPC62749
Remote Similarity	0.584	NPC320968
Remote Similarity	0.583	NPC228835
Remote Similarity	0.5829	NPC115049
Remote Similarity	0.5823	NPC160666
Remote Similarity	0.5821	NPC216159
Remote Similarity	0.5814	NPC195507
Remote Similarity	0.5814	NPC2165
Remote Similarity	0.5813	NPC104483
Remote Similarity	0.5811	NPC144114
Remote Similarity	0.581	NPC472833
Remote Similarity	0.5809	NPC177996
Remote Similarity	0.5809	NPC147983
Remote Similarity	0.5809	NPC274982
Remote Similarity	0.5806	NPC97343
Remote Similarity	0.5806	NPC297862
Remote Similarity	0.5802	NPC472832
Remote Similarity	0.5802	NPC308906
Remote Similarity	0.5802	NPC18308
Remote Similarity	0.5802	NPC477887
Remote Similarity	0.5801	NPC212213
Remote Similarity	0.5801	NPC171317
Remote Similarity	0.5801	NPC239954
Remote Similarity	0.5797	NPC288838
Remote Similarity	0.5794	NPC224632
Remote Similarity	0.5792	NPC54744
Remote Similarity	0.5789	NPC53947
Remote Similarity	0.5776	NPC201266
Remote Similarity	0.5776	NPC268744
Remote Similarity	0.5776	NPC475914
Remote Similarity	0.5776	NPC220797
Remote Similarity	0.5776	NPC153123
Remote Similarity	0.5776	NPC474318
Remote Similarity	0.5775	NPC92796
Remote Similarity	0.5775	NPC135141
Remote Similarity	0.5774	NPC72956
Remote Similarity	0.5771	NPC296437
Remote Similarity	0.5769	NPC471617
Remote Similarity	0.5767	NPC21174
Remote Similarity	0.5767	NPC271797
Remote Similarity	0.5766	NPC91179
Remote Similarity	0.576	NPC315062
Remote Similarity	0.5759	NPC467063
Remote Similarity	0.5759	NPC472119

Drug Structure

NPD2318 OpenBabel08211702172D 25 30 0 0 0 0 0 0 0 0999 V2000 2.4538 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4538 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8757 2.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8812 3.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4543 -0.9084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7111 -0.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6947 1.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7111 3.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2825 2.0832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7002 1.3787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2934 2.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 1.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1124 0.5697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7111 1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2770 1.9787 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.3203 -0.4084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 2.8968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.6180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 0.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1179 0.6742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2989 2.3968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 3 10 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 6 23 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 20 2 0 0 0 0 8 24 1 0 0 0 0 9 16 1 0 0 0 0 10 18 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 17 2 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 2 0 0 0 0 15 19 2 0 0 0 0 15 23 1 0 0 0 0 16 21 2 0 0 0 0 16 25 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 22 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB005058
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	352.08
ALogP	0.1309
MLogP	2.45
XLogP	3.491
HDA	5
HBD	0
Rotatable Bonds	3
TPSA	71.82
RO5 Violation	0