NPASS drugs

Drug Information

Drug ID:	NPD6739
Drug Name:
Molecular Formula:	C27H26FNO3
Canonical SMILES:	O[C@@H]1CC(=O)O[C@H](C1)/C=C/c1c(nc(cc1c1ccc(cc1)F)c1ccccc1)C(C)C
Standard InCHI:	InChI=1S/C27H26FNO3/c1-17(2)27-23(13-12-22-14-21(30)15-26(31)32-22)24(18-8-10-20(28)11-9-18)16-25(29-27)19-6-4-3-5-7-19/h3-13,16-17,21-22,30H,14-15H2,1-2H3/b13-12+/t21-,22-/m0/s1
Standard InCHIKey:	LJIZUXQINHXGAO-WYCPQIHASA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6739

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	162
0.1-0.2	847
0.2-0.3	2999
0.3-0.4	10308
0.4-0.5	13024
0.5-0.6	2263
0.6-0.7	1183
0.7-0.8	104
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	0.7978	NPC102008
Intermediate Similarity	0.7637	NPC175474
Intermediate Similarity	0.7606	NPC81654
Intermediate Similarity	0.7606	NPC49196
Intermediate Similarity	0.7606	NPC79129
Intermediate Similarity	0.7606	NPC195461
Intermediate Similarity	0.7606	NPC313985
Intermediate Similarity	0.7606	NPC249150
Intermediate Similarity	0.7592	NPC313796
Intermediate Similarity	0.7592	NPC314855
Intermediate Similarity	0.7592	NPC313345
Intermediate Similarity	0.7592	NPC315638
Intermediate Similarity	0.7552	NPC314297
Intermediate Similarity	0.7552	NPC315545
Intermediate Similarity	0.7528	NPC14325
Intermediate Similarity	0.7528	NPC28848
Intermediate Similarity	0.7527	NPC181502
Intermediate Similarity	0.7527	NPC85066
Intermediate Similarity	0.75	NPC50503
Intermediate Similarity	0.7486	NPC472323
Intermediate Similarity	0.7473	NPC472107
Intermediate Similarity	0.7473	NPC79062
Intermediate Similarity	0.7472	NPC84347
Intermediate Similarity	0.7448	NPC314648
Intermediate Similarity	0.7446	NPC61435
Intermediate Similarity	0.7444	NPC15840
Intermediate Similarity	0.7436	NPC314834
Intermediate Similarity	0.7419	NPC55493
Intermediate Similarity	0.7409	NPC18661
Intermediate Similarity	0.7407	NPC52557
Intermediate Similarity	0.7394	NPC245916
Intermediate Similarity	0.7374	NPC472122
Intermediate Similarity	0.7374	NPC24594
Intermediate Similarity	0.7371	NPC474905
Intermediate Similarity	0.7368	NPC241024
Intermediate Similarity	0.7366	NPC129909
Intermediate Similarity	0.7337	NPC194040
Intermediate Similarity	0.733	NPC312870
Intermediate Similarity	0.733	NPC199851
Intermediate Similarity	0.733	NPC254240
Intermediate Similarity	0.733	NPC294909
Intermediate Similarity	0.733	NPC128265
Intermediate Similarity	0.7322	NPC320394
Intermediate Similarity	0.7268	NPC472104
Intermediate Similarity	0.7263	NPC191310
Intermediate Similarity	0.7258	NPC196251
Intermediate Similarity	0.7258	NPC63199
Intermediate Similarity	0.7258	NPC102338
Intermediate Similarity	0.7258	NPC111602
Intermediate Similarity	0.7253	NPC187827
Intermediate Similarity	0.7253	NPC472105
Intermediate Similarity	0.7243	NPC90415
Intermediate Similarity	0.7243	NPC311858
Intermediate Similarity	0.7231	NPC238457
Intermediate Similarity	0.7228	NPC472119
Intermediate Similarity	0.7228	NPC470003
Intermediate Similarity	0.7216	NPC476115
Intermediate Similarity	0.7207	NPC126492
Intermediate Similarity	0.7181	NPC472097
Intermediate Similarity	0.7178	NPC82070
Intermediate Similarity	0.7174	NPC472109
Intermediate Similarity	0.7174	NPC472108
Intermediate Similarity	0.7174	NPC139291
Intermediate Similarity	0.7174	NPC472110
Intermediate Similarity	0.7174	NPC143533
Intermediate Similarity	0.7151	NPC66210
Intermediate Similarity	0.7151	NPC478077
Intermediate Similarity	0.715	NPC317752
Intermediate Similarity	0.715	NPC214428
Intermediate Similarity	0.7143	NPC326575
Intermediate Similarity	0.7143	NPC52254
Intermediate Similarity	0.7135	NPC258480
Intermediate Similarity	0.7128	NPC206967
Intermediate Similarity	0.7125	NPC278451
Intermediate Similarity	0.7121	NPC477548
Intermediate Similarity	0.712	NPC113626
Intermediate Similarity	0.7102	NPC322644
Intermediate Similarity	0.71	NPC318299
Intermediate Similarity	0.71	NPC244856
Intermediate Similarity	0.7098	NPC192674
Intermediate Similarity	0.7088	NPC150048
Intermediate Similarity	0.7088	NPC203754
Intermediate Similarity	0.7086	NPC26850
Intermediate Similarity	0.7081	NPC243058
Intermediate Similarity	0.7077	NPC123019
Intermediate Similarity	0.7071	NPC470280
Intermediate Similarity	0.7068	NPC57994
Intermediate Similarity	0.7068	NPC19692
Intermediate Similarity	0.7068	NPC220151
Intermediate Similarity	0.7068	NPC289299
Intermediate Similarity	0.7065	NPC236424
Intermediate Similarity	0.7065	NPC306644
Intermediate Similarity	0.7059	NPC99428
Intermediate Similarity	0.7056	NPC317373
Intermediate Similarity	0.7049	NPC283152
Intermediate Similarity	0.7043	NPC203635
Intermediate Similarity	0.7041	NPC317572
Intermediate Similarity	0.703	NPC274842
Intermediate Similarity	0.7011	NPC213468
Intermediate Similarity	0.701	NPC280714
Intermediate Similarity	0.7005	NPC475271
Intermediate Similarity	0.7005	NPC327592
Intermediate Similarity	0.7	NPC154293
Intermediate Similarity	0.7	NPC234999
Remote Similarity	0.6995	NPC476114
Remote Similarity	0.699	NPC328596
Remote Similarity	0.699	NPC328318
Remote Similarity	0.699	NPC476874
Remote Similarity	0.6987	NPC54102
Remote Similarity	0.6987	NPC162689
Remote Similarity	0.6984	NPC34271
Remote Similarity	0.698	NPC234078
Remote Similarity	0.698	NPC221100
Remote Similarity	0.6979	NPC474121
Remote Similarity	0.6978	NPC477976
Remote Similarity	0.6974	NPC475151
Remote Similarity	0.697	NPC277350
Remote Similarity	0.6965	NPC204303
Remote Similarity	0.6963	NPC472113
Remote Similarity	0.6957	NPC234987
Remote Similarity	0.6947	NPC472112
Remote Similarity	0.694	NPC329688
Remote Similarity	0.694	NPC189812
Remote Similarity	0.694	NPC469938
Remote Similarity	0.694	NPC303225
Remote Similarity	0.6937	NPC122718
Remote Similarity	0.6935	NPC71037
Remote Similarity	0.6931	NPC119700
Remote Similarity	0.6931	NPC325775
Remote Similarity	0.6931	NPC328798
Remote Similarity	0.6931	NPC292517
Remote Similarity	0.6931	NPC475778
Remote Similarity	0.6927	NPC281049
Remote Similarity	0.6927	NPC8104
Remote Similarity	0.6923	NPC81561
Remote Similarity	0.6923	NPC50997
Remote Similarity	0.6923	NPC160127
Remote Similarity	0.6919	NPC133261
Remote Similarity	0.6915	NPC475165
Remote Similarity	0.6914	NPC200743
Remote Similarity	0.6914	NPC26872
Remote Similarity	0.6912	NPC30570
Remote Similarity	0.6911	NPC127647
Remote Similarity	0.6904	NPC474116
Remote Similarity	0.6904	NPC162730
Remote Similarity	0.6902	NPC56618
Remote Similarity	0.6889	NPC477975
Remote Similarity	0.6885	NPC472123
Remote Similarity	0.6882	NPC198339
Remote Similarity	0.6881	NPC250129
Remote Similarity	0.6878	NPC312645
Remote Similarity	0.6878	NPC160381
Remote Similarity	0.6875	NPC470507
Remote Similarity	0.6872	NPC33949
Remote Similarity	0.6866	NPC284102
Remote Similarity	0.6865	NPC219848
Remote Similarity	0.6865	NPC211997
Remote Similarity	0.6863	NPC471284
Remote Similarity	0.6862	NPC165201
Remote Similarity	0.6862	NPC207851
Remote Similarity	0.6859	NPC329858
Remote Similarity	0.6859	NPC148140
Remote Similarity	0.6857	NPC79107
Remote Similarity	0.6857	NPC475424
Remote Similarity	0.6856	NPC472116
Remote Similarity	0.6848	NPC256893
Remote Similarity	0.6848	NPC312872
Remote Similarity	0.6847	NPC235900
Remote Similarity	0.6839	NPC230403
Remote Similarity	0.6837	NPC57453
Remote Similarity	0.6833	NPC21174
Remote Similarity	0.6833	NPC271797
Remote Similarity	0.6831	NPC6982
Remote Similarity	0.6828	NPC6093
Remote Similarity	0.6828	NPC219336
Remote Similarity	0.6828	NPC256268
Remote Similarity	0.6825	NPC280290
Remote Similarity	0.6816	NPC255229
Remote Similarity	0.6816	NPC81229
Remote Similarity	0.6814	NPC74562
Remote Similarity	0.6814	NPC316181
Remote Similarity	0.6814	NPC151781
Remote Similarity	0.6813	NPC317430
Remote Similarity	0.6811	NPC134586
Remote Similarity	0.6811	NPC288943
Remote Similarity	0.6809	NPC325093
Remote Similarity	0.6809	NPC327373
Remote Similarity	0.6809	NPC322043
Remote Similarity	0.6806	NPC182814
Remote Similarity	0.68	NPC472111
Remote Similarity	0.6793	NPC34508
Remote Similarity	0.6793	NPC97525
Remote Similarity	0.6791	NPC469896
Remote Similarity	0.6786	NPC149708
Remote Similarity	0.6786	NPC473747
Remote Similarity	0.6784	NPC165599
Remote Similarity	0.678	NPC471458
Remote Similarity	0.6778	NPC177404
Remote Similarity	0.6778	NPC194881
Remote Similarity	0.6774	NPC157583

Drug Structure

NPD6739 OpenBabel08211710072D 33 36 0 0 1 0 0 0 0 0999 V2000 0.0000 -2.0000 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 -2.5981 2.5000 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 1.5000 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 -1.7321 1.0000 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 3.4641 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 4.3301 1.5000 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 2.5981 -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 6.0622 -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 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 -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 6.0622 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 C 0 0 1 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 1.7321 1.0000 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 5.1962 -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 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 6.9282 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 19 2 0 0 0 0 7 19 1 0 0 0 0 8 10 1 0 0 0 0 8 18 2 0 0 0 0 9 11 2 0 0 0 0 9 18 1 0 0 0 0 10 20 2 0 0 0 0 11 20 1 0 0 0 0 12 13 2 0 0 0 0 13 23 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 15 21 1 0 0 0 0 15 26 1 0 0 0 0 16 24 2 0 0 0 0 16 25 1 0 0 0 0 17 27 1 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 20 28 1 0 0 0 0 21 30 1 6 0 0 0 22 12 1 1 0 0 0 22 32 1 0 0 0 0 23 24 1 0 0 0 0 23 27 2 0 0 0 0 25 29 2 0 0 0 0 26 31 2 0 0 0 0 26 32 1 0 0 0 0 27 29 1 0 0 0 0 30 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB016533
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	431.19
ALogP	0.615
MLogP	3.88
XLogP	7.563
HDA	4
HBD	1
Rotatable Bonds	9
TPSA	59.42
RO5 Violation	1