NPASS drugs

Drug Information

Drug ID:	NPD2809
Drug Name:	Ridogrel
Molecular Formula:	C18H17F3N2O3
Canonical SMILES:	OC(=O)CCCCO/N=C(c1cccc(c1)C(F)(F)F)/c1cccnc1
Standard InCHI:	InChI=1S/C18H17F3N2O3/c19-18(20,21)15-7-3-5-13(11-15)17(14-6-4-9-22-12-14)23-26-10-2-1-8-16(24)25/h3-7,9,11-12H,1-2,8,10H2,(H,24,25)/b23-17+
Standard InCHIKey:	GLLPUTYLZIKEGF-HAVVHWLPSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; DrugBank

Structural Similarity Between NPASS Natural Products and NPD2809

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	148
0.1-0.2	1197
0.2-0.3	8765
0.3-0.4	14583
0.4-0.5	3445
0.5-0.6	1639
0.6-0.7	983
0.7-0.8	130
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	0.7919	NPC256893
Intermediate Similarity	0.7867	NPC322488
Intermediate Similarity	0.777	NPC471313
Intermediate Similarity	0.777	NPC471311
Intermediate Similarity	0.774	NPC290094
Intermediate Similarity	0.76	NPC89490
Intermediate Similarity	0.7584	NPC169625
Intermediate Similarity	0.7584	NPC202957
Intermediate Similarity	0.7566	NPC324611
Intermediate Similarity	0.755	NPC475105
Intermediate Similarity	0.755	NPC329896
Intermediate Similarity	0.755	NPC475090
Intermediate Similarity	0.7545	NPC477975
Intermediate Similarity	0.7529	NPC477976
Intermediate Similarity	0.7517	NPC91958
Intermediate Similarity	0.7485	NPC469938
Intermediate Similarity	0.7484	NPC29702
Intermediate Similarity	0.7471	NPC71037
Intermediate Similarity	0.7457	NPC213468
Intermediate Similarity	0.7453	NPC477974
Intermediate Similarity	0.7448	NPC297486
Intermediate Similarity	0.7448	NPC240136
Intermediate Similarity	0.7448	NPC471402
Intermediate Similarity	0.7425	NPC71079
Intermediate Similarity	0.7386	NPC207851
Intermediate Similarity	0.7381	NPC474217
Intermediate Similarity	0.7375	NPC471323
Intermediate Similarity	0.7356	NPC248462
Intermediate Similarity	0.7353	NPC78020
Intermediate Similarity	0.7349	NPC469762
Intermediate Similarity	0.7349	NPC129721
Intermediate Similarity	0.7333	NPC476322
Intermediate Similarity	0.7325	NPC471312
Intermediate Similarity	0.7325	NPC65408
Intermediate Similarity	0.7294	NPC41717
Intermediate Similarity	0.7294	NPC127730
Intermediate Similarity	0.7294	NPC278366
Intermediate Similarity	0.7289	NPC469785
Intermediate Similarity	0.7283	NPC149155
Intermediate Similarity	0.7283	NPC203468
Intermediate Similarity	0.7283	NPC110500
Intermediate Similarity	0.7279	NPC143603
Intermediate Similarity	0.7267	NPC46358
Intermediate Similarity	0.7261	NPC328029
Intermediate Similarity	0.7241	NPC267885
Intermediate Similarity	0.7238	NPC473763
Intermediate Similarity	0.7238	NPC117244
Intermediate Similarity	0.7235	NPC85918
Intermediate Similarity	0.7216	NPC471997
Intermediate Similarity	0.7215	NPC114310
Intermediate Similarity	0.7215	NPC251722
Intermediate Similarity	0.7215	NPC314102
Intermediate Similarity	0.7207	NPC62749
Intermediate Similarity	0.7176	NPC311276
Intermediate Similarity	0.7171	NPC245244
Intermediate Similarity	0.7171	NPC146373
Intermediate Similarity	0.7171	NPC166424
Intermediate Similarity	0.7169	NPC259644
Intermediate Similarity	0.7169	NPC469763
Intermediate Similarity	0.7169	NPC25008
Intermediate Similarity	0.7169	NPC469786
Intermediate Similarity	0.7169	NPC73952
Intermediate Similarity	0.7169	NPC469760
Intermediate Similarity	0.7169	NPC469765
Intermediate Similarity	0.7161	NPC315320
Intermediate Similarity	0.7161	NPC69914
Intermediate Similarity	0.7159	NPC248041
Intermediate Similarity	0.7159	NPC283219
Intermediate Similarity	0.7159	NPC126709
Intermediate Similarity	0.7135	NPC322043
Intermediate Similarity	0.7135	NPC325093
Intermediate Similarity	0.7135	NPC471178
Intermediate Similarity	0.7135	NPC327373
Intermediate Similarity	0.7134	NPC470111
Intermediate Similarity	0.7133	NPC265605
Intermediate Similarity	0.7133	NPC48564
Intermediate Similarity	0.7133	NPC182570
Intermediate Similarity	0.7127	NPC321708
Intermediate Similarity	0.7126	NPC80597
Intermediate Similarity	0.7126	NPC75540
Intermediate Similarity	0.7126	NPC209362
Intermediate Similarity	0.7126	NPC212376
Intermediate Similarity	0.7126	NPC70922
Intermediate Similarity	0.7126	NPC263455
Intermediate Similarity	0.7126	NPC211572
Intermediate Similarity	0.7125	NPC32002
Intermediate Similarity	0.7125	NPC316811
Intermediate Similarity	0.7125	NPC315348
Intermediate Similarity	0.7118	NPC242116
Intermediate Similarity	0.7118	NPC124542
Intermediate Similarity	0.7118	NPC59779
Intermediate Similarity	0.7118	NPC471177
Intermediate Similarity	0.7117	NPC314372
Intermediate Similarity	0.7117	NPC167400
Intermediate Similarity	0.7115	NPC471322
Intermediate Similarity	0.7111	NPC235684
Intermediate Similarity	0.711	NPC116961
Intermediate Similarity	0.7102	NPC111275
Intermediate Similarity	0.7102	NPC157583
Intermediate Similarity	0.7102	NPC64436
Intermediate Similarity	0.7097	NPC476131
Intermediate Similarity	0.7086	NPC329825
Intermediate Similarity	0.7083	NPC27802
Intermediate Similarity	0.7078	NPC212125
Intermediate Similarity	0.7078	NPC165370
Intermediate Similarity	0.7076	NPC194640
Intermediate Similarity	0.7076	NPC40779
Intermediate Similarity	0.7072	NPC472323
Intermediate Similarity	0.7063	NPC169433
Intermediate Similarity	0.7062	NPC55772
Intermediate Similarity	0.7059	NPC160127
Intermediate Similarity	0.7059	NPC50997
Intermediate Similarity	0.7056	NPC318020
Intermediate Similarity	0.7056	NPC280290
Intermediate Similarity	0.7052	NPC201700
Intermediate Similarity	0.7051	NPC282398
Intermediate Similarity	0.7045	NPC150048
Intermediate Similarity	0.7045	NPC203754
Intermediate Similarity	0.7033	NPC182814
Intermediate Similarity	0.7032	NPC471589
Intermediate Similarity	0.7022	NPC15840
Intermediate Similarity	0.7017	NPC315555
Intermediate Similarity	0.7006	NPC101165
Intermediate Similarity	0.7006	NPC70406
Intermediate Similarity	0.7006	NPC14113
Intermediate Similarity	0.7006	NPC84827
Intermediate Similarity	0.7006	NPC145885
Intermediate Similarity	0.7	NPC80681
Intermediate Similarity	0.7	NPC165495
Intermediate Similarity	0.7	NPC228835
Remote Similarity	0.6994	NPC474561
Remote Similarity	0.6994	NPC49954
Remote Similarity	0.6994	NPC98187
Remote Similarity	0.6994	NPC190296
Remote Similarity	0.6994	NPC54988
Remote Similarity	0.6993	NPC27740
Remote Similarity	0.6989	NPC139763
Remote Similarity	0.6983	NPC113626
Remote Similarity	0.6982	NPC51054
Remote Similarity	0.6978	NPC325775
Remote Similarity	0.6978	NPC328798
Remote Similarity	0.6977	NPC476446
Remote Similarity	0.6977	NPC78375
Remote Similarity	0.6977	NPC469813
Remote Similarity	0.6968	NPC306397
Remote Similarity	0.6966	NPC164340
Remote Similarity	0.6964	NPC107287
Remote Similarity	0.6959	NPC279918
Remote Similarity	0.6957	NPC127647
Remote Similarity	0.6954	NPC63751
Remote Similarity	0.6954	NPC70949
Remote Similarity	0.6947	NPC476874
Remote Similarity	0.6946	NPC24678
Remote Similarity	0.6946	NPC105818
Remote Similarity	0.6941	NPC213914
Remote Similarity	0.6935	NPC20593
Remote Similarity	0.6935	NPC146724
Remote Similarity	0.6927	NPC24864
Remote Similarity	0.6923	NPC94752
Remote Similarity	0.6919	NPC282231
Remote Similarity	0.6915	NPC474916
Remote Similarity	0.6909	NPC159856
Remote Similarity	0.6909	NPC285731
Remote Similarity	0.6909	NPC467188
Remote Similarity	0.6905	NPC470233
Remote Similarity	0.6901	NPC113812
Remote Similarity	0.6901	NPC230869
Remote Similarity	0.6897	NPC160105
Remote Similarity	0.6897	NPC56233
Remote Similarity	0.6894	NPC150259
Remote Similarity	0.6885	NPC17059
Remote Similarity	0.6879	NPC478182
Remote Similarity	0.6879	NPC473057
Remote Similarity	0.6879	NPC265100
Remote Similarity	0.6875	NPC249614
Remote Similarity	0.6875	NPC76540
Remote Similarity	0.6872	NPC11126
Remote Similarity	0.6868	NPC282103
Remote Similarity	0.6867	NPC302159
Remote Similarity	0.6864	NPC312860
Remote Similarity	0.6862	NPC90229
Remote Similarity	0.6859	NPC278451
Remote Similarity	0.6859	NPC328596
Remote Similarity	0.6859	NPC328318
Remote Similarity	0.6851	NPC469358
Remote Similarity	0.6851	NPC159125
Remote Similarity	0.6848	NPC159630
Remote Similarity	0.6848	NPC255909
Remote Similarity	0.6848	NPC230085
Remote Similarity	0.6848	NPC44354
Remote Similarity	0.6848	NPC175474
Remote Similarity	0.6845	NPC135950
Remote Similarity	0.6839	NPC238457
Remote Similarity	0.6833	NPC73994
Remote Similarity	0.6833	NPC61011
Remote Similarity	0.6826	NPC105811
Remote Similarity	0.6826	NPC112741
Remote Similarity	0.6825	NPC149708
Remote Similarity	0.6825	NPC102008
Remote Similarity	0.6821	NPC478185

Drug Structure

NPD2809 OpenBabel08211702552D 27 28 0 0 0 0 0 0 0 0999 V2000 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -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 -0.8660 1.5000 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 -1.7321 1.0000 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 -0.8660 -3.5000 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 -3.4641 -3.0000 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 -0.8660 -0.5000 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 -1.7321 -0.0000 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 0.0000 -3.0000 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 -4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8301 3.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3301 2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 F 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 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 2 10 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 6 2 0 0 0 0 4 9 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 2 0 0 0 0 8 16 1 0 0 0 0 9 22 2 0 0 0 0 10 26 1 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 12 14 2 0 0 0 0 12 22 1 0 0 0 0 13 17 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 24 2 0 0 0 0 16 25 1 0 0 0 0 17 23 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 23 26 1 0 0 0 0 25 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000469
DrugBank	DB01207
ChEMBL	CHEMBL280728
IUPHAR/BPS
PharmaGKB	PA164746413
KEGG Drug
PubChem CID	5362391
ChEBI	135542
CAS Number	110140-89-1

Drug Properties

Molecular Weight	366.12
ALogP	0.069
MLogP	2.56
XLogP	5.434
HDA	3
HBD	1
Rotatable Bonds	13
TPSA	71.78
RO5 Violation	1