NPASS drugs

Drug Information

Drug ID:	NPD3810
Drug Name:
Molecular Formula:	C20H18FN5O2
Canonical SMILES:	COc1cccc(n1)c1cc(F)ccc1[C@@H]1N=C(O)c2c(C1)nc(=N)[nH]c2C
Standard InCHI:	InChI=1S/C20H18FN5O2/c1-10-18-16(26-20(22)23-10)9-15(25-19(18)27)12-7-6-11(21)8-13(12)14-4-3-5-17(24-14)28-2/h3-8,15H,9H2,1-2H3,(H,25,27)(H2,22,23,26)/t15-/m1/s1
Standard InCHIKey:	WSMQUUGTQYPVPD-OAHLLOKOSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3810

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	353
0.1-0.2	2478
0.2-0.3	9890
0.3-0.4	4545
0.4-0.5	9881
0.5-0.6	2533
0.6-0.7	1087
0.7-0.8	123
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	0.7778	NPC177404
Intermediate Similarity	0.7672	NPC176127
Intermediate Similarity	0.7647	NPC283152
Intermediate Similarity	0.764	NPC26872
Intermediate Similarity	0.7632	NPC84478
Intermediate Similarity	0.7611	NPC26850
Intermediate Similarity	0.7594	NPC288943
Intermediate Similarity	0.7537	NPC475910
Intermediate Similarity	0.7512	NPC223427
Intermediate Similarity	0.7475	NPC285558
Intermediate Similarity	0.745	NPC329793
Intermediate Similarity	0.745	NPC329747
Intermediate Similarity	0.7449	NPC280964
Intermediate Similarity	0.7449	NPC114335
Intermediate Similarity	0.7449	NPC141915
Intermediate Similarity	0.744	NPC469592
Intermediate Similarity	0.744	NPC471080
Intermediate Similarity	0.7423	NPC66083
Intermediate Similarity	0.7421	NPC232340
Intermediate Similarity	0.7406	NPC280272
Intermediate Similarity	0.7394	NPC259545
Intermediate Similarity	0.7391	NPC47298
Intermediate Similarity	0.7391	NPC315214
Intermediate Similarity	0.7387	NPC70956
Intermediate Similarity	0.7387	NPC243834
Intermediate Similarity	0.7366	NPC476465
Intermediate Similarity	0.7358	NPC62069
Intermediate Similarity	0.7354	NPC312872
Intermediate Similarity	0.7353	NPC472111
Intermediate Similarity	0.7351	NPC159319
Intermediate Similarity	0.7351	NPC32028
Intermediate Similarity	0.733	NPC60553
Intermediate Similarity	0.733	NPC72980
Intermediate Similarity	0.7323	NPC307963
Intermediate Similarity	0.7304	NPC118832
Intermediate Similarity	0.7304	NPC165349
Intermediate Similarity	0.7304	NPC47059
Intermediate Similarity	0.7304	NPC329708
Intermediate Similarity	0.7304	NPC264166
Intermediate Similarity	0.7304	NPC274291
Intermediate Similarity	0.7299	NPC469594
Intermediate Similarity	0.7292	NPC222592
Intermediate Similarity	0.7292	NPC168486
Intermediate Similarity	0.7291	NPC291535
Intermediate Similarity	0.7291	NPC475085
Intermediate Similarity	0.7291	NPC475112
Intermediate Similarity	0.7287	NPC126481
Intermediate Similarity	0.7277	NPC249040
Intermediate Similarity	0.7273	NPC133140
Intermediate Similarity	0.7273	NPC478074
Intermediate Similarity	0.7273	NPC195268
Intermediate Similarity	0.7268	NPC141353
Intermediate Similarity	0.725	NPC251090
Intermediate Similarity	0.725	NPC242209
Intermediate Similarity	0.7246	NPC469589
Intermediate Similarity	0.7233	NPC193777
Intermediate Similarity	0.7231	NPC42591
Intermediate Similarity	0.7228	NPC476582
Intermediate Similarity	0.7228	NPC476578
Intermediate Similarity	0.7228	NPC4071
Intermediate Similarity	0.7225	NPC112206
Intermediate Similarity	0.7225	NPC202605
Intermediate Similarity	0.7212	NPC471304
Intermediate Similarity	0.7194	NPC61350
Intermediate Similarity	0.7184	NPC476106
Intermediate Similarity	0.7183	NPC193267
Intermediate Similarity	0.7183	NPC213530
Intermediate Similarity	0.7178	NPC72211
Intermediate Similarity	0.7177	NPC208284
Intermediate Similarity	0.7172	NPC76748
Intermediate Similarity	0.7166	NPC118511
Intermediate Similarity	0.7143	NPC48353
Intermediate Similarity	0.7143	NPC32200
Intermediate Similarity	0.7143	NPC128823
Intermediate Similarity	0.7136	NPC476581
Intermediate Similarity	0.7136	NPC469390
Intermediate Similarity	0.7136	NPC16452
Intermediate Similarity	0.7136	NPC36229
Intermediate Similarity	0.7136	NPC303658
Intermediate Similarity	0.7136	NPC92111
Intermediate Similarity	0.7122	NPC295898
Intermediate Similarity	0.7121	NPC296527
Intermediate Similarity	0.712	NPC471294
Intermediate Similarity	0.711	NPC157931
Intermediate Similarity	0.7108	NPC315957
Intermediate Similarity	0.7108	NPC176538
Intermediate Similarity	0.7097	NPC84508
Intermediate Similarity	0.7087	NPC469440
Intermediate Similarity	0.7081	NPC201697
Intermediate Similarity	0.7081	NPC476116
Intermediate Similarity	0.7081	NPC285469
Intermediate Similarity	0.7079	NPC70259
Intermediate Similarity	0.7078	NPC471762
Intermediate Similarity	0.7073	NPC232727
Intermediate Similarity	0.707	NPC132642
Intermediate Similarity	0.707	NPC128115
Intermediate Similarity	0.7059	NPC287437
Intermediate Similarity	0.7053	NPC164374
Intermediate Similarity	0.7053	NPC137929
Intermediate Similarity	0.7048	NPC123976
Intermediate Similarity	0.7048	NPC199667
Intermediate Similarity	0.7048	NPC167860
Intermediate Similarity	0.7047	NPC134586
Intermediate Similarity	0.7044	NPC224928
Intermediate Similarity	0.7042	NPC148183
Intermediate Similarity	0.7042	NPC152768
Intermediate Similarity	0.704	NPC295228
Intermediate Similarity	0.7039	NPC199277
Intermediate Similarity	0.7039	NPC135887
Intermediate Similarity	0.7037	NPC477532
Intermediate Similarity	0.7035	NPC242928
Intermediate Similarity	0.7033	NPC470931
Intermediate Similarity	0.7031	NPC34508
Intermediate Similarity	0.703	NPC205934
Intermediate Similarity	0.703	NPC43787
Intermediate Similarity	0.7028	NPC266931
Intermediate Similarity	0.702	NPC194040
Intermediate Similarity	0.702	NPC204385
Intermediate Similarity	0.701	NPC211997
Intermediate Similarity	0.7009	NPC305984
Intermediate Similarity	0.7005	NPC162484
Intermediate Similarity	0.7	NPC473181
Intermediate Similarity	0.7	NPC66777
Remote Similarity	0.6995	NPC13880
Remote Similarity	0.6995	NPC37548
Remote Similarity	0.6991	NPC472099
Remote Similarity	0.699	NPC31930
Remote Similarity	0.699	NPC267423
Remote Similarity	0.699	NPC206201
Remote Similarity	0.6986	NPC313189
Remote Similarity	0.6984	NPC476118
Remote Similarity	0.6981	NPC264176
Remote Similarity	0.6981	NPC94157
Remote Similarity	0.6981	NPC473180
Remote Similarity	0.698	NPC79293
Remote Similarity	0.698	NPC279401
Remote Similarity	0.6979	NPC476686
Remote Similarity	0.6979	NPC105758
Remote Similarity	0.6979	NPC476688
Remote Similarity	0.6978	NPC161292
Remote Similarity	0.6977	NPC473041
Remote Similarity	0.6977	NPC96321
Remote Similarity	0.6976	NPC18487
Remote Similarity	0.6963	NPC278874
Remote Similarity	0.6963	NPC44161
Remote Similarity	0.6963	NPC317430
Remote Similarity	0.6959	NPC310118
Remote Similarity	0.6954	NPC133306
Remote Similarity	0.695	NPC246700
Remote Similarity	0.695	NPC128751
Remote Similarity	0.6948	NPC162530
Remote Similarity	0.6946	NPC131017
Remote Similarity	0.6944	NPC473179
Remote Similarity	0.6943	NPC474409
Remote Similarity	0.6943	NPC208060
Remote Similarity	0.6942	NPC477019
Remote Similarity	0.6942	NPC234197
Remote Similarity	0.6942	NPC19872
Remote Similarity	0.6941	NPC21638
Remote Similarity	0.6938	NPC323345
Remote Similarity	0.6938	NPC474145
Remote Similarity	0.6938	NPC475841
Remote Similarity	0.6938	NPC470164
Remote Similarity	0.6937	NPC477531
Remote Similarity	0.6935	NPC470507
Remote Similarity	0.6931	NPC224632
Remote Similarity	0.6931	NPC16667
Remote Similarity	0.6927	NPC306376
Remote Similarity	0.6927	NPC280548
Remote Similarity	0.6923	NPC475774
Remote Similarity	0.6923	NPC252251
Remote Similarity	0.6923	NPC245816
Remote Similarity	0.6923	NPC476138
Remote Similarity	0.6915	NPC106833
Remote Similarity	0.6915	NPC469497
Remote Similarity	0.6904	NPC144114
Remote Similarity	0.6904	NPC474798
Remote Similarity	0.6904	NPC477891
Remote Similarity	0.6904	NPC161887
Remote Similarity	0.6901	NPC296482
Remote Similarity	0.6901	NPC53069
Remote Similarity	0.6901	NPC202768
Remote Similarity	0.6901	NPC316981
Remote Similarity	0.6901	NPC471603
Remote Similarity	0.6898	NPC173080
Remote Similarity	0.6897	NPC45850
Remote Similarity	0.6892	NPC209174
Remote Similarity	0.6891	NPC158129
Remote Similarity	0.689	NPC475070
Remote Similarity	0.6888	NPC270009
Remote Similarity	0.6888	NPC88363
Remote Similarity	0.6888	NPC472443
Remote Similarity	0.6887	NPC11464
Remote Similarity	0.6887	NPC290689
Remote Similarity	0.6887	NPC470020
Remote Similarity	0.6884	NPC94943
Remote Similarity	0.6884	NPC314002
Remote Similarity	0.6881	NPC473317
Remote Similarity	0.6878	NPC257851
Remote Similarity	0.6878	NPC470126

Drug Structure

NPD3810 OpenBabel08211704332D 31 34 0 0 1 0 0 0 0 0999 V2000 -0.0000 -3.0000 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 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 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 4.3301 -0.5000 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 1.7321 -0.0000 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 5.1962 1.0000 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 1.0000 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 2.5981 -0.5000 0.0000 C 0 0 2 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 1.5000 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 1.7321 -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 6.0622 1.5000 0.0000 F 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 1.7321 1.0000 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 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 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 2.5981 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 28 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 14 1 0 0 0 0 5 17 2 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 18 2 0 0 0 0 10 23 1 0 0 0 0 11 21 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 24 2 0 0 0 0 15 12 1 6 0 0 0 15 25 1 0 0 0 0 16 18 1 0 0 0 0 16 26 2 0 0 0 0 17 24 1 0 0 0 0 17 28 1 0 0 0 0 18 19 1 0 0 0 0 19 25 2 0 0 0 0 19 27 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 20 26 1 0 0 0 0 22 29 1 0 0 0 0 23 30 1 0 0 0 0 27 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB014290
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	46216556
ChEBI
CAS Number

Drug Properties

Molecular Weight	379.14
ALogP	-0.2265
MLogP	2.78
XLogP	3.359
HDA	6
HBD	3
Rotatable Bonds	7
TPSA	102.95
RO5 Violation	0