NPASS drugs

Drug Information

Drug ID:	NPD6292
Drug Name:
Molecular Formula:	C25H30F3N5O4
Canonical SMILES:	NCC(=O)OC1CCC(CC1)Nc1cc(ccc1C(=N)O)n1nc(c2c1CC(C)(C)CC2=O)C(F)(F)F
Standard InCHI:	InChI=1S/C25H30F3N5O4/c1-24(2)10-18-21(19(34)11-24)22(25(26,27)28)32-33(18)14-5-8-16(23(30)36)17(9-14)31-13-3-6-15(7-4-13)37-20(35)12-29/h5,8-9,13,15,31H,3-4,6-7,10-12,29H2,1-2H3,(H2,30,36)
Standard InCHIKey:	AVDSOVJPJZVBTC-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6292

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	270
0.1-0.2	1326
0.2-0.3	7264
0.3-0.4	14383
0.4-0.5	4476
0.5-0.6	1916
0.6-0.7	1219
0.7-0.8	36
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	0.7431	NPC474116
Intermediate Similarity	0.7366	NPC475778
Intermediate Similarity	0.7354	NPC234999
Intermediate Similarity	0.7352	NPC162730
Intermediate Similarity	0.7269	NPC469928
Intermediate Similarity	0.7237	NPC312645
Intermediate Similarity	0.7207	NPC314648
Intermediate Similarity	0.7149	NPC471944
Intermediate Similarity	0.7118	NPC330009
Intermediate Similarity	0.7117	NPC476874
Intermediate Similarity	0.7105	NPC317752
Intermediate Similarity	0.7105	NPC89508
Intermediate Similarity	0.7098	NPC313345
Intermediate Similarity	0.7098	NPC314855
Intermediate Similarity	0.7098	NPC313796
Intermediate Similarity	0.7098	NPC315638
Intermediate Similarity	0.7085	NPC165599
Intermediate Similarity	0.7083	NPC329858
Intermediate Similarity	0.7083	NPC83111
Intermediate Similarity	0.7074	NPC477979
Intermediate Similarity	0.7067	NPC315545
Intermediate Similarity	0.7067	NPC244741
Intermediate Similarity	0.7067	NPC314297
Intermediate Similarity	0.7061	NPC318299
Intermediate Similarity	0.7043	NPC74969
Intermediate Similarity	0.704	NPC193761
Intermediate Similarity	0.7037	NPC221873
Intermediate Similarity	0.7031	NPC472291
Intermediate Similarity	0.7027	NPC214428
Intermediate Similarity	0.7023	NPC160381
Intermediate Similarity	0.7014	NPC102008
Intermediate Similarity	0.7009	NPC476098
Intermediate Similarity	0.7004	NPC469743
Intermediate Similarity	0.7	NPC245916
Intermediate Similarity	0.7	NPC472116
Intermediate Similarity	0.7	NPC478157
Remote Similarity	0.6992	NPC24370
Remote Similarity	0.6992	NPC319232
Remote Similarity	0.6991	NPC278434
Remote Similarity	0.6987	NPC475720
Remote Similarity	0.6987	NPC474192
Remote Similarity	0.6986	NPC269886
Remote Similarity	0.6986	NPC472210
Remote Similarity	0.6986	NPC247735
Remote Similarity	0.6986	NPC81802
Remote Similarity	0.6986	NPC472295
Remote Similarity	0.6982	NPC241024
Remote Similarity	0.6979	NPC229893
Remote Similarity	0.6978	NPC132539
Remote Similarity	0.6974	NPC314834
Remote Similarity	0.6955	NPC471583
Remote Similarity	0.6955	NPC471782
Remote Similarity	0.6955	NPC202812
Remote Similarity	0.6948	NPC469896
Remote Similarity	0.6947	NPC317373
Remote Similarity	0.6944	NPC90415
Remote Similarity	0.6943	NPC82370
Remote Similarity	0.6941	NPC55493
Remote Similarity	0.694	NPC472285
Remote Similarity	0.6937	NPC52557
Remote Similarity	0.6937	NPC306376
Remote Similarity	0.6933	NPC33949
Remote Similarity	0.6927	NPC314333
Remote Similarity	0.6923	NPC472293
Remote Similarity	0.692	NPC329982
Remote Similarity	0.6914	NPC278540
Remote Similarity	0.691	NPC96321
Remote Similarity	0.6909	NPC45850
Remote Similarity	0.6909	NPC267343
Remote Similarity	0.6906	NPC472297
Remote Similarity	0.6906	NPC472296
Remote Similarity	0.6903	NPC327592
Remote Similarity	0.6901	NPC219336
Remote Similarity	0.69	NPC309845
Remote Similarity	0.6897	NPC36405
Remote Similarity	0.6897	NPC85702
Remote Similarity	0.6895	NPC138370
Remote Similarity	0.6894	NPC2395
Remote Similarity	0.6892	NPC141454
Remote Similarity	0.6891	NPC124920
Remote Similarity	0.6891	NPC34580
Remote Similarity	0.6891	NPC304307
Remote Similarity	0.6891	NPC118559
Remote Similarity	0.6889	NPC328318
Remote Similarity	0.6889	NPC328596
Remote Similarity	0.6888	NPC284888
Remote Similarity	0.6888	NPC323752
Remote Similarity	0.6888	NPC70155
Remote Similarity	0.6886	NPC39679
Remote Similarity	0.6885	NPC475816
Remote Similarity	0.6884	NPC243058
Remote Similarity	0.6881	NPC175474
Remote Similarity	0.6878	NPC235885
Remote Similarity	0.6878	NPC289299
Remote Similarity	0.6878	NPC57994
Remote Similarity	0.6872	NPC277350
Remote Similarity	0.6872	NPC15801
Remote Similarity	0.687	NPC9894
Remote Similarity	0.6866	NPC235684
Remote Similarity	0.6864	NPC67551
Remote Similarity	0.6864	NPC472292
Remote Similarity	0.6862	NPC100547
Remote Similarity	0.6856	NPC478158
Remote Similarity	0.6854	NPC183662
Remote Similarity	0.6854	NPC217372
Remote Similarity	0.6854	NPC15573
Remote Similarity	0.6852	NPC203635
Remote Similarity	0.6851	NPC472099
Remote Similarity	0.6849	NPC154339
Remote Similarity	0.6835	NPC472323
Remote Similarity	0.6833	NPC95240
Remote Similarity	0.6833	NPC322135
Remote Similarity	0.6833	NPC223409
Remote Similarity	0.683	NPC32200
Remote Similarity	0.6828	NPC475847
Remote Similarity	0.6828	NPC185742
Remote Similarity	0.682	NPC261251
Remote Similarity	0.682	NPC478078
Remote Similarity	0.6818	NPC323198
Remote Similarity	0.6815	NPC178858
Remote Similarity	0.6815	NPC469734
Remote Similarity	0.681	NPC229348
Remote Similarity	0.6806	NPC19679
Remote Similarity	0.6805	NPC14288
Remote Similarity	0.6804	NPC63199
Remote Similarity	0.6804	NPC102338
Remote Similarity	0.6804	NPC196251
Remote Similarity	0.6804	NPC111602
Remote Similarity	0.6802	NPC19692
Remote Similarity	0.6802	NPC276517
Remote Similarity	0.6802	NPC220151
Remote Similarity	0.68	NPC81654
Remote Similarity	0.68	NPC249150
Remote Similarity	0.68	NPC315491
Remote Similarity	0.68	NPC195461
Remote Similarity	0.68	NPC45459
Remote Similarity	0.68	NPC79129
Remote Similarity	0.68	NPC313985
Remote Similarity	0.68	NPC49196
Remote Similarity	0.6798	NPC478083
Remote Similarity	0.6797	NPC87413
Remote Similarity	0.6792	NPC34508
Remote Similarity	0.6787	NPC107836
Remote Similarity	0.6784	NPC134848
Remote Similarity	0.6784	NPC98715
Remote Similarity	0.6783	NPC284102
Remote Similarity	0.678	NPC276657
Remote Similarity	0.6778	NPC214142
Remote Similarity	0.6777	NPC54803
Remote Similarity	0.6777	NPC321592
Remote Similarity	0.6774	NPC311451
Remote Similarity	0.6769	NPC321428
Remote Similarity	0.6769	NPC270918
Remote Similarity	0.6769	NPC225821
Remote Similarity	0.6769	NPC46225
Remote Similarity	0.6767	NPC118940
Remote Similarity	0.6767	NPC151976
Remote Similarity	0.6767	NPC473493
Remote Similarity	0.6767	NPC87856
Remote Similarity	0.6766	NPC281049
Remote Similarity	0.6766	NPC473041
Remote Similarity	0.6761	NPC473540
Remote Similarity	0.6756	NPC103361
Remote Similarity	0.6756	NPC192674
Remote Similarity	0.6753	NPC123839
Remote Similarity	0.6753	NPC303951
Remote Similarity	0.6752	NPC148183
Remote Similarity	0.6752	NPC476114
Remote Similarity	0.6752	NPC203614
Remote Similarity	0.6752	NPC152768
Remote Similarity	0.6752	NPC322064
Remote Similarity	0.6752	NPC204491
Remote Similarity	0.675	NPC228377
Remote Similarity	0.675	NPC477787
Remote Similarity	0.675	NPC122968
Remote Similarity	0.675	NPC328186
Remote Similarity	0.6749	NPC473105
Remote Similarity	0.6745	NPC6982
Remote Similarity	0.6744	NPC270009
Remote Similarity	0.6744	NPC256268
Remote Similarity	0.6744	NPC472443
Remote Similarity	0.6739	NPC127677
Remote Similarity	0.6739	NPC258062
Remote Similarity	0.6738	NPC267965
Remote Similarity	0.6737	NPC74360
Remote Similarity	0.6736	NPC98371
Remote Similarity	0.6736	NPC313884
Remote Similarity	0.6736	NPC477112
Remote Similarity	0.6736	NPC476818
Remote Similarity	0.6736	NPC245756
Remote Similarity	0.6736	NPC473689
Remote Similarity	0.6736	NPC125597
Remote Similarity	0.6736	NPC474701
Remote Similarity	0.6736	NPC292416
Remote Similarity	0.6729	NPC267885
Remote Similarity	0.6728	NPC472444
Remote Similarity	0.6728	NPC159125
Remote Similarity	0.6727	NPC46413
Remote Similarity	0.6727	NPC321708
Remote Similarity	0.6726	NPC128265

Drug Structure

NPD6292 OpenBabel08211709092D 42 45 0 0 1 0 0 0 0 0999 V2000 -0.4635 3.6669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2066 2.9977 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 -2.5981 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 -4.3301 2.5000 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 -1.7321 -2.0000 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 -0.5646 1.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7226 2.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 3 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 3.0000 0.0000 C 0 0 3 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 0 0 0 0 0 0 0 0 0 0 0.1045 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3917 2.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2556 2.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5772 0.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4907 0.6386 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6817 1.2264 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9839 -0.6817 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 -0.4067 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 2.3698 2.3614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 24 1 0 0 0 0 3 6 1 0 0 0 0 3 13 1 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 5 8 2 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 14 2 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 24 1 0 0 0 0 11 19 1 0 0 0 0 11 24 1 0 0 0 0 12 20 1 0 0 0 0 12 29 1 0 0 0 0 13 31 1 0 0 0 0 14 33 1 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 16 23 1 0 0 0 0 17 31 1 0 0 0 0 18 21 2 0 0 0 0 18 33 1 0 0 0 0 19 21 1 0 0 0 0 19 34 2 0 0 0 0 20 35 2 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 22 25 1 0 0 0 0 22 32 2 0 0 0 0 23 30 2 0 0 0 0 23 36 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 29 38 1 0 0 0 0 29 39 1 0 0 0 0 30 40 1 0 0 0 0 31 41 1 0 0 0 0 32 33 1 0 0 0 0 36 42 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000231
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	44195571
ChEBI
CAS Number

Drug Properties

Molecular Weight	521.22
ALogP	-0.6799
MLogP	2.89
XLogP	4.709
HDA	9
HBD	4
Rotatable Bonds	15
TPSA	142.8
RO5 Violation	0