NPASS drugs

Drug Information

Drug ID:	NPD2285
Drug Name:
Molecular Formula:	C17H10Cl2F3N3O3
Canonical SMILES:	COc1ccc(c2c1nc(cc2)C(F)(F)F)C(=O)N=c1c(Cl)cn(cc1Cl)O
Standard InCHI:	InChI=1S/C17H10Cl2F3N3O3/c1-28-12-4-2-9(8-3-5-13(17(20,21)22)23-14(8)12)16(26)24-15-10(18)6-25(27)7-11(15)19/h2-7,27H,1H3
Standard InCHIKey:	NPGREARFJMFTDF-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2285

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	426
0.1-0.2	2543
0.2-0.3	9861
0.3-0.4	2886
0.4-0.5	11656
0.5-0.6	2527
0.6-0.7	900
0.7-0.8	91
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	0.7964	NPC470018
Intermediate Similarity	0.7928	NPC74575
Intermediate Similarity	0.7867	NPC49547
Intermediate Similarity	0.7841	NPC470017
Intermediate Similarity	0.7814	NPC470020
Intermediate Similarity	0.7807	NPC470022
Intermediate Similarity	0.7748	NPC216612
Intermediate Similarity	0.7665	NPC474688
Intermediate Similarity	0.7658	NPC225279
Intermediate Similarity	0.7608	NPC230403
Intermediate Similarity	0.7607	NPC208522
Intermediate Similarity	0.7598	NPC329631
Intermediate Similarity	0.7597	NPC72905
Intermediate Similarity	0.7595	NPC137353
Intermediate Similarity	0.7593	NPC193238
Intermediate Similarity	0.7589	NPC144452
Intermediate Similarity	0.7586	NPC41501
Intermediate Similarity	0.7564	NPC142385
Intermediate Similarity	0.7511	NPC270515
Intermediate Similarity	0.75	NPC274640
Intermediate Similarity	0.75	NPC472061
Intermediate Similarity	0.7479	NPC475844
Intermediate Similarity	0.7475	NPC118511
Intermediate Similarity	0.7466	NPC236668
Intermediate Similarity	0.7456	NPC257851
Intermediate Similarity	0.7455	NPC288987
Intermediate Similarity	0.7432	NPC146976
Intermediate Similarity	0.7376	NPC187501
Intermediate Similarity	0.7359	NPC474701
Intermediate Similarity	0.7357	NPC210434
Intermediate Similarity	0.7325	NPC322482
Intermediate Similarity	0.7318	NPC287208
Intermediate Similarity	0.7309	NPC39500
Intermediate Similarity	0.7301	NPC17565
Intermediate Similarity	0.7301	NPC208084
Intermediate Similarity	0.7287	NPC132385
Intermediate Similarity	0.7269	NPC280714
Intermediate Similarity	0.7265	NPC253675
Intermediate Similarity	0.7257	NPC184408
Intermediate Similarity	0.7257	NPC131885
Intermediate Similarity	0.7253	NPC473186
Intermediate Similarity	0.7249	NPC65277
Intermediate Similarity	0.7249	NPC51388
Intermediate Similarity	0.7248	NPC295898
Intermediate Similarity	0.7232	NPC162530
Intermediate Similarity	0.7229	NPC157931
Intermediate Similarity	0.722	NPC146418
Intermediate Similarity	0.7198	NPC471762
Intermediate Similarity	0.7198	NPC66777
Intermediate Similarity	0.7191	NPC39370
Intermediate Similarity	0.719	NPC42591
Intermediate Similarity	0.7188	NPC264176
Intermediate Similarity	0.7167	NPC24019
Intermediate Similarity	0.7162	NPC82548
Intermediate Similarity	0.7143	NPC179287
Intermediate Similarity	0.7137	NPC293151
Intermediate Similarity	0.7136	NPC475774
Intermediate Similarity	0.713	NPC174758
Intermediate Similarity	0.7124	NPC194740
Intermediate Similarity	0.7124	NPC246381
Intermediate Similarity	0.7113	NPC148889
Intermediate Similarity	0.7111	NPC474428
Intermediate Similarity	0.7111	NPC38237
Intermediate Similarity	0.7105	NPC173080
Intermediate Similarity	0.7105	NPC174576
Intermediate Similarity	0.71	NPC205372
Intermediate Similarity	0.7098	NPC199667
Intermediate Similarity	0.7094	NPC278525
Intermediate Similarity	0.7093	NPC274982
Intermediate Similarity	0.7082	NPC478078
Intermediate Similarity	0.708	NPC324361
Intermediate Similarity	0.7079	NPC177404
Intermediate Similarity	0.7076	NPC22481
Intermediate Similarity	0.7075	NPC194040
Intermediate Similarity	0.7069	NPC473449
Intermediate Similarity	0.7061	NPC473513
Intermediate Similarity	0.7059	NPC476138
Intermediate Similarity	0.7059	NPC245816
Intermediate Similarity	0.7056	NPC144381
Intermediate Similarity	0.7054	NPC473181
Intermediate Similarity	0.7053	NPC312872
Intermediate Similarity	0.7046	NPC90875
Intermediate Similarity	0.7043	NPC323969
Intermediate Similarity	0.7034	NPC233334
Intermediate Similarity	0.7031	NPC303658
Intermediate Similarity	0.7019	NPC84347
Intermediate Similarity	0.7018	NPC267928
Intermediate Similarity	0.7017	NPC108342
Intermediate Similarity	0.7013	NPC280799
Intermediate Similarity	0.7009	NPC140296
Intermediate Similarity	0.7004	NPC232225
Remote Similarity	0.6992	NPC260434
Remote Similarity	0.6991	NPC220337
Remote Similarity	0.6987	NPC182907
Remote Similarity	0.6987	NPC189903
Remote Similarity	0.6975	NPC34770
Remote Similarity	0.6974	NPC16066
Remote Similarity	0.6974	NPC118228
Remote Similarity	0.6972	NPC470023
Remote Similarity	0.697	NPC472099
Remote Similarity	0.6964	NPC321428
Remote Similarity	0.696	NPC472098
Remote Similarity	0.6953	NPC94842
Remote Similarity	0.6947	NPC471304
Remote Similarity	0.6947	NPC269367
Remote Similarity	0.6941	NPC470021
Remote Similarity	0.6931	NPC26850
Remote Similarity	0.693	NPC476287
Remote Similarity	0.693	NPC242928
Remote Similarity	0.6923	NPC21638
Remote Similarity	0.692	NPC300156
Remote Similarity	0.692	NPC45190
Remote Similarity	0.6914	NPC15406
Remote Similarity	0.6913	NPC305984
Remote Similarity	0.6912	NPC133140
Remote Similarity	0.6912	NPC195268
Remote Similarity	0.6908	NPC53534
Remote Similarity	0.6903	NPC174672
Remote Similarity	0.6901	NPC210296
Remote Similarity	0.6898	NPC161801
Remote Similarity	0.6892	NPC470586
Remote Similarity	0.6889	NPC249583
Remote Similarity	0.6889	NPC4687
Remote Similarity	0.6888	NPC166722
Remote Similarity	0.6887	NPC474798
Remote Similarity	0.6886	NPC473180
Remote Similarity	0.6883	NPC67401
Remote Similarity	0.6881	NPC198673
Remote Similarity	0.688	NPC122436
Remote Similarity	0.6872	NPC84164
Remote Similarity	0.6872	NPC166712
Remote Similarity	0.6872	NPC207283
Remote Similarity	0.6867	NPC303374
Remote Similarity	0.6866	NPC26872
Remote Similarity	0.6862	NPC172222
Remote Similarity	0.6862	NPC141053
Remote Similarity	0.6857	NPC58209
Remote Similarity	0.6854	NPC176127
Remote Similarity	0.6853	NPC298436
Remote Similarity	0.6847	NPC234197
Remote Similarity	0.6846	NPC6786
Remote Similarity	0.6846	NPC235685
Remote Similarity	0.6844	NPC470164
Remote Similarity	0.6844	NPC160100
Remote Similarity	0.6844	NPC323345
Remote Similarity	0.6844	NPC304183
Remote Similarity	0.6842	NPC203373
Remote Similarity	0.6842	NPC87413
Remote Similarity	0.6833	NPC168911
Remote Similarity	0.6833	NPC239954
Remote Similarity	0.6828	NPC185782
Remote Similarity	0.6824	NPC469439
Remote Similarity	0.6822	NPC84478
Remote Similarity	0.682	NPC196718
Remote Similarity	0.6818	NPC101350
Remote Similarity	0.6816	NPC124313
Remote Similarity	0.6814	NPC283117
Remote Similarity	0.6814	NPC53344
Remote Similarity	0.6812	NPC94157
Remote Similarity	0.6812	NPC26679
Remote Similarity	0.681	NPC96321
Remote Similarity	0.681	NPC303225
Remote Similarity	0.681	NPC473041
Remote Similarity	0.6808	NPC206201
Remote Similarity	0.6804	NPC475190
Remote Similarity	0.6802	NPC476582
Remote Similarity	0.6802	NPC476578
Remote Similarity	0.6802	NPC4071
Remote Similarity	0.6802	NPC287437
Remote Similarity	0.6802	NPC128823
Remote Similarity	0.68	NPC329708
Remote Similarity	0.68	NPC165349
Remote Similarity	0.68	NPC264166
Remote Similarity	0.68	NPC118832
Remote Similarity	0.68	NPC274291
Remote Similarity	0.68	NPC47059
Remote Similarity	0.6792	NPC472168
Remote Similarity	0.6786	NPC66815
Remote Similarity	0.6781	NPC74360
Remote Similarity	0.678	NPC97746
Remote Similarity	0.6778	NPC477112
Remote Similarity	0.6776	NPC208364
Remote Similarity	0.6774	NPC26543
Remote Similarity	0.6773	NPC318068
Remote Similarity	0.6765	NPC311906
Remote Similarity	0.6763	NPC182222
Remote Similarity	0.6762	NPC119134
Remote Similarity	0.6759	NPC204385
Remote Similarity	0.6751	NPC200888
Remote Similarity	0.675	NPC102593
Remote Similarity	0.6749	NPC30540
Remote Similarity	0.6747	NPC183537
Remote Similarity	0.6747	NPC77878
Remote Similarity	0.6746	NPC314940
Remote Similarity	0.6746	NPC473764
Remote Similarity	0.674	NPC270918
Remote Similarity	0.6739	NPC308137
Remote Similarity	0.6739	NPC310211
Remote Similarity	0.6738	NPC46561
Remote Similarity	0.6735	NPC124300

Drug Structure

NPD2285 OpenBabel08211702172D 29 31 0 0 0 0 0 0 0 0999 V2000 -0.8660 -1.5000 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 1.7321 1.0000 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 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -0.0000 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 1.7321 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 6.0622 -0.5000 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 0.8660 -1.5000 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 0.8660 -0.5000 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 3.4641 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 6.0622 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 0.6340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 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 4.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 1.5000 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 7.7942 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 4 2 0 0 0 0 2 9 1 0 0 0 0 3 5 2 0 0 0 0 3 8 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 10 2 0 0 0 0 6 25 1 0 0 0 0 7 11 2 0 0 0 0 7 25 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 16 1 0 0 0 0 10 15 1 0 0 0 0 10 18 1 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 12 14 2 0 0 0 0 12 28 1 0 0 0 0 13 17 1 0 0 0 0 13 23 2 0 0 0 0 14 23 1 0 0 0 0 15 24 2 0 0 0 0 16 24 1 0 0 0 0 16 26 2 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 25 27 1 0 0 0 0 27 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC004167
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9802841
ChEBI
CAS Number

Drug Properties

Molecular Weight	431.01
ALogP	0.3549
MLogP	2.12
XLogP	4.017
HDA	3
HBD	1
Rotatable Bonds	11
TPSA	75.02
RO5 Violation	0