NPASS drugs

Drug Information

Drug ID:	NPD1248
Drug Name:	Ro-24-7429
Molecular Formula:	C14H13ClN4
Canonical SMILES:	CN=C1CN=C(c2c(N1)ccc(c2)Cl)c1ccc[nH]1
Standard InCHI:	InChI=1S/C14H13ClN4/c1-16-13-8-18-14(12-3-2-6-17-12)10-7-9(15)4-5-11(10)19-13/h2-7,17H,8H2,1H3,(H,16,19)
Standard InCHIKey:	LEAKQIXYSHIHCW-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1248

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	985
0.1-0.2	11252
0.2-0.3	12981
0.3-0.4	2608
0.4-0.5	1372
0.5-0.6	1060
0.6-0.7	479
0.7-0.8	136
0.8-0.85	17
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	0.8182	NPC84911
Intermediate Similarity	0.8117	NPC261195
Intermediate Similarity	0.8117	NPC29886
Intermediate Similarity	0.8117	NPC96102
Intermediate Similarity	0.8113	NPC143872
Intermediate Similarity	0.811	NPC477591
Intermediate Similarity	0.8081	NPC314919
Intermediate Similarity	0.8077	NPC73767
Intermediate Similarity	0.8077	NPC110126
Intermediate Similarity	0.8065	NPC105127
Intermediate Similarity	0.8025	NPC469780
Intermediate Similarity	0.8025	NPC469761
Intermediate Similarity	0.8025	NPC469779
Intermediate Similarity	0.8025	NPC469783
Intermediate Similarity	0.8025	NPC469768
Intermediate Similarity	0.8025	NPC469767
Intermediate Similarity	0.8025	NPC469784
Intermediate Similarity	0.7975	NPC469766
Intermediate Similarity	0.7974	NPC82295
Intermediate Similarity	0.7952	NPC470204
Intermediate Similarity	0.7925	NPC190296
Intermediate Similarity	0.7911	NPC279081
Intermediate Similarity	0.7904	NPC470203
Intermediate Similarity	0.7901	NPC321911
Intermediate Similarity	0.7844	NPC122141
Intermediate Similarity	0.784	NPC179787
Intermediate Similarity	0.784	NPC469811
Intermediate Similarity	0.784	NPC201380
Intermediate Similarity	0.7833	NPC315617
Intermediate Similarity	0.7833	NPC316359
Intermediate Similarity	0.7826	NPC314372
Intermediate Similarity	0.7799	NPC230002
Intermediate Similarity	0.7778	NPC63545
Intermediate Similarity	0.7765	NPC49217
Intermediate Similarity	0.775	NPC476454
Intermediate Similarity	0.7735	NPC316018
Intermediate Similarity	0.7735	NPC314058
Intermediate Similarity	0.773	NPC471957
Intermediate Similarity	0.7722	NPC125746
Intermediate Similarity	0.7716	NPC204141
Intermediate Similarity	0.7716	NPC159856
Intermediate Similarity	0.7684	NPC83381
Intermediate Similarity	0.7669	NPC288838
Intermediate Similarity	0.7665	NPC115049
Intermediate Similarity	0.7665	NPC476464
Intermediate Similarity	0.7658	NPC325252
Intermediate Similarity	0.7651	NPC325903
Intermediate Similarity	0.7636	NPC53947
Intermediate Similarity	0.7636	NPC24678
Intermediate Similarity	0.7636	NPC105818
Intermediate Similarity	0.7614	NPC265710
Intermediate Similarity	0.7595	NPC198988
Intermediate Similarity	0.759	NPC470823
Intermediate Similarity	0.7571	NPC16659
Intermediate Similarity	0.7557	NPC473380
Intermediate Similarity	0.7557	NPC240088
Intermediate Similarity	0.7547	NPC218268
Intermediate Similarity	0.7545	NPC141926
Intermediate Similarity	0.7545	NPC25008
Intermediate Similarity	0.7545	NPC469765
Intermediate Similarity	0.7545	NPC73952
Intermediate Similarity	0.7545	NPC469760
Intermediate Similarity	0.7545	NPC469786
Intermediate Similarity	0.7545	NPC200214
Intermediate Similarity	0.7545	NPC259644
Intermediate Similarity	0.7545	NPC469763
Intermediate Similarity	0.7516	NPC315348
Intermediate Similarity	0.7516	NPC32002
Intermediate Similarity	0.7515	NPC236711
Intermediate Similarity	0.75	NPC211572
Intermediate Similarity	0.75	NPC17751
Intermediate Similarity	0.75	NPC34844
Intermediate Similarity	0.75	NPC212376
Intermediate Similarity	0.75	NPC70922
Intermediate Similarity	0.75	NPC80597
Intermediate Similarity	0.75	NPC280864
Intermediate Similarity	0.75	NPC75540
Intermediate Similarity	0.7485	NPC216713
Intermediate Similarity	0.7452	NPC22079
Intermediate Similarity	0.7412	NPC286427
Intermediate Similarity	0.7386	NPC41174
Intermediate Similarity	0.7384	NPC225018
Intermediate Similarity	0.7368	NPC318065
Intermediate Similarity	0.7368	NPC41257
Intermediate Similarity	0.7368	NPC56765
Intermediate Similarity	0.7368	NPC206819
Intermediate Similarity	0.7362	NPC115611
Intermediate Similarity	0.7353	NPC469785
Intermediate Similarity	0.7349	NPC316069
Intermediate Similarity	0.7341	NPC317105
Intermediate Similarity	0.7333	NPC307191
Intermediate Similarity	0.7321	NPC40070
Intermediate Similarity	0.731	NPC216643
Intermediate Similarity	0.731	NPC469762
Intermediate Similarity	0.7301	NPC88097
Intermediate Similarity	0.729	NPC27740
Intermediate Similarity	0.7284	NPC150259
Intermediate Similarity	0.7283	NPC282231
Intermediate Similarity	0.7278	NPC470233
Intermediate Similarity	0.7267	NPC135141
Intermediate Similarity	0.7267	NPC92796
Intermediate Similarity	0.7257	NPC160105
Intermediate Similarity	0.7241	NPC90723
Intermediate Similarity	0.7241	NPC311276
Intermediate Similarity	0.7225	NPC279918
Intermediate Similarity	0.7225	NPC131718
Intermediate Similarity	0.7225	NPC44773
Intermediate Similarity	0.7225	NPC215584
Intermediate Similarity	0.7212	NPC473868
Intermediate Similarity	0.7212	NPC63157
Intermediate Similarity	0.72	NPC274229
Intermediate Similarity	0.7197	NPC250361
Intermediate Similarity	0.7188	NPC101165
Intermediate Similarity	0.7186	NPC470440
Intermediate Similarity	0.717	NPC473587
Intermediate Similarity	0.7168	NPC230869
Intermediate Similarity	0.7159	NPC474561
Intermediate Similarity	0.7159	NPC49954
Intermediate Similarity	0.7152	NPC59084
Intermediate Similarity	0.7152	NPC2949
Intermediate Similarity	0.7151	NPC280297
Intermediate Similarity	0.7143	NPC149265
Intermediate Similarity	0.7143	NPC247987
Intermediate Similarity	0.7143	NPC40779
Intermediate Similarity	0.7135	NPC232798
Intermediate Similarity	0.7135	NPC82331
Intermediate Similarity	0.7125	NPC475428
Intermediate Similarity	0.7115	NPC46358
Intermediate Similarity	0.7111	NPC474958
Intermediate Similarity	0.7111	NPC280852
Intermediate Similarity	0.7107	NPC473762
Intermediate Similarity	0.7101	NPC470111
Intermediate Similarity	0.7095	NPC314603
Intermediate Similarity	0.7081	NPC475450
Intermediate Similarity	0.7081	NPC179365
Intermediate Similarity	0.7079	NPC194411
Intermediate Similarity	0.7079	NPC97343
Intermediate Similarity	0.7069	NPC300238
Intermediate Similarity	0.7062	NPC54988
Intermediate Similarity	0.7056	NPC317054
Intermediate Similarity	0.7045	NPC102423
Intermediate Similarity	0.7039	NPC470498
Intermediate Similarity	0.7037	NPC188821
Intermediate Similarity	0.7037	NPC474180
Intermediate Similarity	0.7033	NPC11126
Intermediate Similarity	0.7025	NPC166424
Intermediate Similarity	0.7025	NPC245244
Intermediate Similarity	0.7025	NPC146373
Intermediate Similarity	0.7022	NPC201700
Intermediate Similarity	0.7022	NPC63751
Intermediate Similarity	0.7011	NPC471609
Intermediate Similarity	0.7	NPC477611
Intermediate Similarity	0.7	NPC21605
Remote Similarity	0.6994	NPC476297
Remote Similarity	0.6987	NPC48564
Remote Similarity	0.6987	NPC265605
Remote Similarity	0.6987	NPC182570
Remote Similarity	0.6982	NPC285731
Remote Similarity	0.6975	NPC471322
Remote Similarity	0.6973	NPC108011
Remote Similarity	0.6971	NPC221786
Remote Similarity	0.6971	NPC474880
Remote Similarity	0.6971	NPC475990
Remote Similarity	0.697	NPC314102
Remote Similarity	0.697	NPC251722
Remote Similarity	0.6961	NPC275305
Remote Similarity	0.6961	NPC37423
Remote Similarity	0.6959	NPC2272
Remote Similarity	0.6957	NPC470677
Remote Similarity	0.6949	NPC194640
Remote Similarity	0.6946	NPC284635
Remote Similarity	0.6935	NPC188387
Remote Similarity	0.6935	NPC163421
Remote Similarity	0.6933	NPC473930
Remote Similarity	0.6927	NPC78020
Remote Similarity	0.6923	NPC267885
Remote Similarity	0.6914	NPC282398
Remote Similarity	0.6914	NPC212742
Remote Similarity	0.691	NPC42372
Remote Similarity	0.6906	NPC313791
Remote Similarity	0.6901	NPC114209
Remote Similarity	0.6898	NPC94752
Remote Similarity	0.6897	NPC476219
Remote Similarity	0.6897	NPC477815
Remote Similarity	0.6891	NPC474389
Remote Similarity	0.6889	NPC116961
Remote Similarity	0.6885	NPC84827
Remote Similarity	0.6885	NPC59269
Remote Similarity	0.6885	NPC145885
Remote Similarity	0.6885	NPC14113
Remote Similarity	0.6885	NPC68354
Remote Similarity	0.6885	NPC248454
Remote Similarity	0.6882	NPC228835
Remote Similarity	0.6868	NPC471579
Remote Similarity	0.6868	NPC293216
Remote Similarity	0.6868	NPC203468
Remote Similarity	0.6868	NPC149155
Remote Similarity	0.6868	NPC110500
Remote Similarity	0.6865	NPC191415
Remote Similarity	0.6854	NPC162268

Drug Structure

NPD1248 OpenBabel08211700192D 21 23 0 0 0 0 0 0 0 0999 V2000 -2.9147 -1.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9064 2.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4194 1.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9577 2.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9577 1.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2263 3.0489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2256 2.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5633 -0.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0917 2.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2256 1.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0917 0.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4383 1.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5605 -0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2948 0.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0917 3.8209 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9259 -1.8318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3189 2.6286 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 -2.2407 -0.1679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5545 3.1156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1963 -0.4627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 6 2 0 0 0 0 3 12 2 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 11 1 0 0 0 0 6 17 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 9 15 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 19 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 13 16 2 3 0 0 0 13 19 1 0 0 0 0 14 18 2 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012223
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	272.08
ALogP	-0.6941
MLogP	2.45
XLogP	2.127
HDA	4
HBD	2
Rotatable Bonds	3
TPSA	52.54
RO5 Violation	0