NPASS drugs

Drug Information

Drug ID:	NPD7061
Drug Name:
Molecular Formula:	C28H33F2N5O5
Canonical SMILES:	COCC1=C(C(=O)OC)[C@@H](N(C(=N1)O)C(=NCCCN1CCC(CC1)c1ccccn1)O)c1ccc(c(c1)F)F
Standard InCHI:	InChI=1S/C28H33F2N5O5/c1-39-17-23-24(26(36)40-2)25(19-7-8-20(29)21(30)16-19)35(28(38)33-23)27(37)32-12-5-13-34-14-9-18(10-15-34)22-6-3-4-11-31-22/h3-4,6-8,11,16,18,25H,5,9-10,12-15,17H2,1-2H3,(H,32,37)(H,33,38)/t25-/m0/s1
Standard InCHIKey:	FFXFCSQUTLDLAR-VWLOTQADSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7061

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	214
0.1-0.2	1221
0.2-0.3	6159
0.3-0.4	16013
0.4-0.5	4085
0.5-0.6	1951
0.6-0.7	1191
0.7-0.8	56
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	0.761	NPC318299
Intermediate Similarity	0.7573	NPC317752
Intermediate Similarity	0.7447	NPC477976
Intermediate Similarity	0.7438	NPC327592
Intermediate Similarity	0.7407	NPC469938
Intermediate Similarity	0.7402	NPC317373
Intermediate Similarity	0.7363	NPC123395
Intermediate Similarity	0.7317	NPC238457
Intermediate Similarity	0.73	NPC245916
Intermediate Similarity	0.7273	NPC477975
Intermediate Similarity	0.7264	NPC314270
Intermediate Similarity	0.724	NPC28848
Intermediate Similarity	0.724	NPC14325
Intermediate Similarity	0.7231	NPC207851
Intermediate Similarity	0.7192	NPC50997
Intermediate Similarity	0.7192	NPC160127
Intermediate Similarity	0.7184	NPC289086
Intermediate Similarity	0.7179	NPC143533
Intermediate Similarity	0.7171	NPC143977
Intermediate Similarity	0.7171	NPC328596
Intermediate Similarity	0.7171	NPC328318
Intermediate Similarity	0.7164	NPC19692
Intermediate Similarity	0.7164	NPC220151
Intermediate Similarity	0.7164	NPC135950
Intermediate Similarity	0.7143	NPC41717
Intermediate Similarity	0.7143	NPC46895
Intermediate Similarity	0.7129	NPC472116
Intermediate Similarity	0.7121	NPC472323
Intermediate Similarity	0.712	NPC249614
Intermediate Similarity	0.7115	NPC475835
Intermediate Similarity	0.7114	NPC103230
Intermediate Similarity	0.7109	NPC6865
Intermediate Similarity	0.7109	NPC153980
Intermediate Similarity	0.7107	NPC280290
Intermediate Similarity	0.7107	NPC282103
Intermediate Similarity	0.71	NPC473763
Intermediate Similarity	0.71	NPC117244
Intermediate Similarity	0.7098	NPC203754
Intermediate Similarity	0.7098	NPC150048
Intermediate Similarity	0.7089	NPC471192
Intermediate Similarity	0.7085	NPC102338
Intermediate Similarity	0.7085	NPC63199
Intermediate Similarity	0.7085	NPC196251
Intermediate Similarity	0.7085	NPC111602
Intermediate Similarity	0.7075	NPC234078
Intermediate Similarity	0.7075	NPC221100
Intermediate Similarity	0.7073	NPC121327
Intermediate Similarity	0.7071	NPC66210
Intermediate Similarity	0.7062	NPC72956
Intermediate Similarity	0.7059	NPC474916
Intermediate Similarity	0.7056	NPC285923
Intermediate Similarity	0.7056	NPC258480
Intermediate Similarity	0.7056	NPC472119
Intermediate Similarity	0.7024	NPC103361
Intermediate Similarity	0.7015	NPC129909
Intermediate Similarity	0.7005	NPC476874
Remote Similarity	0.6995	NPC54744
Remote Similarity	0.699	NPC61011
Remote Similarity	0.699	NPC199851
Remote Similarity	0.699	NPC15840
Remote Similarity	0.699	NPC294909
Remote Similarity	0.699	NPC254240
Remote Similarity	0.699	NPC73994
Remote Similarity	0.699	NPC312870
Remote Similarity	0.699	NPC128265
Remote Similarity	0.6985	NPC311858
Remote Similarity	0.6977	NPC477908
Remote Similarity	0.6977	NPC206343
Remote Similarity	0.6974	NPC157583
Remote Similarity	0.6971	NPC256893
Remote Similarity	0.6964	NPC170751
Remote Similarity	0.6964	NPC327769
Remote Similarity	0.6961	NPC109922
Remote Similarity	0.6955	NPC473506
Remote Similarity	0.695	NPC328798
Remote Similarity	0.6948	NPC471193
Remote Similarity	0.6948	NPC471194
Remote Similarity	0.6948	NPC111732
Remote Similarity	0.6948	NPC292517
Remote Similarity	0.6941	NPC64216
Remote Similarity	0.6938	NPC473376
Remote Similarity	0.6934	NPC123839
Remote Similarity	0.6931	NPC138370
Remote Similarity	0.6931	NPC472097
Remote Similarity	0.6931	NPC127647
Remote Similarity	0.693	NPC477909
Remote Similarity	0.693	NPC42678
Remote Similarity	0.693	NPC477907
Remote Similarity	0.6923	NPC477787
Remote Similarity	0.6923	NPC122968
Remote Similarity	0.6923	NPC475600
Remote Similarity	0.6923	NPC476110
Remote Similarity	0.6923	NPC228377
Remote Similarity	0.6923	NPC186351
Remote Similarity	0.6923	NPC87152
Remote Similarity	0.6923	NPC471323
Remote Similarity	0.6923	NPC328186
Remote Similarity	0.6923	NPC475631
Remote Similarity	0.6919	NPC266249
Remote Similarity	0.6915	NPC175474
Remote Similarity	0.6912	NPC315804
Remote Similarity	0.6912	NPC313804
Remote Similarity	0.6912	NPC472555
Remote Similarity	0.6907	NPC191310
Remote Similarity	0.6905	NPC309498
Remote Similarity	0.69	NPC235684
Remote Similarity	0.6895	NPC59779
Remote Similarity	0.6895	NPC124542
Remote Similarity	0.6895	NPC477788
Remote Similarity	0.6895	NPC471177
Remote Similarity	0.6893	NPC102008
Remote Similarity	0.6893	NPC52557
Remote Similarity	0.6893	NPC239954
Remote Similarity	0.6892	NPC471977
Remote Similarity	0.6892	NPC471190
Remote Similarity	0.6892	NPC475644
Remote Similarity	0.6892	NPC470486
Remote Similarity	0.6888	NPC326575
Remote Similarity	0.6888	NPC83774
Remote Similarity	0.6887	NPC472752
Remote Similarity	0.6884	NPC467063
Remote Similarity	0.6884	NPC470003
Remote Similarity	0.6881	NPC477901
Remote Similarity	0.6881	NPC314333
Remote Similarity	0.6881	NPC469489
Remote Similarity	0.6869	NPC476467
Remote Similarity	0.6866	NPC325775
Remote Similarity	0.6866	NPC281049
Remote Similarity	0.6866	NPC62367
Remote Similarity	0.6864	NPC57797
Remote Similarity	0.6864	NPC250807
Remote Similarity	0.6864	NPC76565
Remote Similarity	0.6863	NPC198673
Remote Similarity	0.6859	NPC469813
Remote Similarity	0.6859	NPC78375
Remote Similarity	0.6859	NPC476446
Remote Similarity	0.6853	NPC213468
Remote Similarity	0.6853	NPC248462
Remote Similarity	0.6852	NPC30570
Remote Similarity	0.685	NPC472107
Remote Similarity	0.685	NPC79062
Remote Similarity	0.6847	NPC476491
Remote Similarity	0.6845	NPC107287
Remote Similarity	0.6842	NPC193761
Remote Similarity	0.6839	NPC471311
Remote Similarity	0.6839	NPC471313
Remote Similarity	0.6837	NPC267885
Remote Similarity	0.6835	NPC216428
Remote Similarity	0.6835	NPC84815
Remote Similarity	0.6835	NPC301368
Remote Similarity	0.6834	NPC327373
Remote Similarity	0.6833	NPC473850
Remote Similarity	0.6833	NPC475137
Remote Similarity	0.6833	NPC475498
Remote Similarity	0.6832	NPC44354
Remote Similarity	0.6832	NPC61435
Remote Similarity	0.6832	NPC182814
Remote Similarity	0.683	NPC473689
Remote Similarity	0.683	NPC475596
Remote Similarity	0.683	NPC475303
Remote Similarity	0.683	NPC292416
Remote Similarity	0.683	NPC316841
Remote Similarity	0.6829	NPC57994
Remote Similarity	0.6829	NPC289299
Remote Similarity	0.6827	NPC470279
Remote Similarity	0.6823	NPC471178
Remote Similarity	0.682	NPC162812
Remote Similarity	0.6818	NPC477911
Remote Similarity	0.6818	NPC471997
Remote Similarity	0.6818	NPC235364
Remote Similarity	0.6814	NPC55493
Remote Similarity	0.6814	NPC472113
Remote Similarity	0.6812	NPC168911
Remote Similarity	0.6811	NPC477974
Remote Similarity	0.6809	NPC263455
Remote Similarity	0.6808	NPC304179
Remote Similarity	0.6808	NPC478158
Remote Similarity	0.6808	NPC48042
Remote Similarity	0.6808	NPC472550
Remote Similarity	0.6806	NPC4421
Remote Similarity	0.6806	NPC264674
Remote Similarity	0.6802	NPC145885
Remote Similarity	0.6802	NPC14113
Remote Similarity	0.6802	NPC84827
Remote Similarity	0.6802	NPC234987
Remote Similarity	0.68	NPC30456
Remote Similarity	0.68	NPC319880
Remote Similarity	0.68	NPC320324
Remote Similarity	0.68	NPC244839
Remote Similarity	0.68	NPC89987
Remote Similarity	0.68	NPC228835
Remote Similarity	0.6798	NPC472112
Remote Similarity	0.6796	NPC472293
Remote Similarity	0.6794	NPC300183
Remote Similarity	0.6791	NPC280473
Remote Similarity	0.6791	NPC323551
Remote Similarity	0.6786	NPC116622
Remote Similarity	0.6786	NPC149155
Remote Similarity	0.6786	NPC203468
Remote Similarity	0.6786	NPC110500

Drug Structure

NPD7061 OpenBabel08211711362D 42 45 0 0 1 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 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 2.5000 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 8.6603 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 -1.7321 -3.0000 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 6.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 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 -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 6.0622 -0.5000 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 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 1.0000 0.0000 C 0 0 3 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 -3.5000 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 7.7942 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 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 1 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 0.8660 -0.5000 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 -4.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 2.5000 0.0000 N 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 5.1962 0.0000 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 -2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 O 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 1.7321 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 39 1 0 0 0 0 2 40 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 22 2 0 0 0 0 7 8 2 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 14 1 0 0 0 0 9 18 1 0 0 0 0 10 15 1 0 0 0 0 10 18 1 0 0 0 0 11 31 2 0 0 0 0 12 32 1 0 0 0 0 13 34 1 0 0 0 0 14 34 1 0 0 0 0 15 34 1 0 0 0 0 16 19 2 0 0 0 0 16 21 1 0 0 0 0 17 23 1 0 0 0 0 17 39 1 0 0 0 0 18 22 1 0 0 0 0 20 21 2 0 0 0 0 20 29 1 0 0 0 0 21 30 1 0 0 0 0 22 31 1 0 0 0 0 23 24 2 0 0 0 0 23 33 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 19 1 1 0 0 0 25 35 1 0 0 0 0 26 36 2 0 0 0 0 26 40 1 0 0 0 0 27 32 2 3 0 0 0 27 35 1 0 0 0 0 27 37 1 0 0 0 0 28 33 2 0 0 0 0 28 35 1 0 0 0 0 28 38 1 0 0 0 0 37 41 1 0 0 0 0 38 42 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC004931
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9874983
ChEBI
CAS Number

Drug Properties

Molecular Weight	557.24
ALogP	-0.267
MLogP	3.22
XLogP	4.973
HDA	10
HBD	2
Rotatable Bonds	17
TPSA	120.08
RO5 Violation	1