NPASS drugs

Drug Information

Drug ID:	NPD7756
Drug Name:
Molecular Formula:	C32H55FN3O9P
Canonical SMILES:	CCCCCCCC/C=C/CCCCCCCC(=O)OC1CC(OC1COP(=O)(OCC[N+](C)(C)C)[O-])n1cc(F)c(nc1=O)O
Standard InCHI:	InChI=1S/C32H55FN3O9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30(37)45-27-23-29(35-24-26(33)31(38)34-32(35)39)44-28(27)25-43-46(40,41)42-22-21-36(2,3)4/h12-13,24,27-29H,5-11,14-23,25H2,1-4H3,(H-,34,38,39,40,41)/b13-12+
Standard InCHIKey:	JLGWAGKPIWGUEH-OUKQBFOZSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7756

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	65
0.1-0.2	519
0.2-0.3	9177
0.3-0.4	15647
0.4-0.5	4975
0.5-0.6	468
0.6-0.7	37
0.7-0.8	2
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	0.7018	NPC17892
Intermediate Similarity	0.7018	NPC36985
Remote Similarity	0.6957	NPC73765
Remote Similarity	0.6957	NPC283698
Remote Similarity	0.6947	NPC284651
Remote Similarity	0.6903	NPC324390
Remote Similarity	0.687	NPC324516
Remote Similarity	0.687	NPC318166
Remote Similarity	0.6842	NPC320249
Remote Similarity	0.6842	NPC322594
Remote Similarity	0.6842	NPC327344
Remote Similarity	0.6829	NPC155087
Remote Similarity	0.6829	NPC149843
Remote Similarity	0.6818	NPC178758
Remote Similarity	0.6818	NPC196102
Remote Similarity	0.6667	NPC317639
Remote Similarity	0.6667	NPC329277
Remote Similarity	0.6667	NPC171116
Remote Similarity	0.6574	NPC325936
Remote Similarity	0.6541	NPC273185
Remote Similarity	0.6496	NPC313962
Remote Similarity	0.6484	NPC478024
Remote Similarity	0.6429	NPC318142
Remote Similarity	0.6404	NPC43246
Remote Similarity	0.6404	NPC89051
Remote Similarity	0.6348	NPC210456
Remote Similarity	0.6348	NPC163352
Remote Similarity	0.6325	NPC39290
Remote Similarity	0.6325	NPC159369
Remote Similarity	0.6283	NPC106780
Remote Similarity	0.6277	NPC315058
Remote Similarity	0.6228	NPC71339
Remote Similarity	0.6228	NPC112842
Remote Similarity	0.6154	NPC476875
Remote Similarity	0.6103	NPC315188
Remote Similarity	0.6063	NPC74035
Remote Similarity	0.604	NPC142761
Remote Similarity	0.6034	NPC325723
Remote Similarity	0.6014	NPC325750
Remote Similarity	0.5966	NPC315063
Remote Similarity	0.5949	NPC327517
Remote Similarity	0.5949	NPC317377
Remote Similarity	0.5949	NPC321485
Remote Similarity	0.5949	NPC322372
Remote Similarity	0.5949	NPC319334
Remote Similarity	0.5929	NPC474833
Remote Similarity	0.592	NPC328914
Remote Similarity	0.5913	NPC82799
Remote Similarity	0.5909	NPC305223
Remote Similarity	0.5887	NPC328779
Remote Similarity	0.5886	NPC316244
Remote Similarity	0.5859	NPC476877
Remote Similarity	0.5854	NPC280946
Remote Similarity	0.5854	NPC226769
Remote Similarity	0.5854	NPC6166
Remote Similarity	0.5833	NPC314050
Remote Similarity	0.5833	NPC320663
Remote Similarity	0.5833	NPC261730
Remote Similarity	0.5833	NPC251122
Remote Similarity	0.5833	NPC224700
Remote Similarity	0.5833	NPC315809
Remote Similarity	0.5827	NPC188785
Remote Similarity	0.5806	NPC120887
Remote Similarity	0.5772	NPC329384
Remote Similarity	0.5769	NPC476876
Remote Similarity	0.5769	NPC475918
Remote Similarity	0.5752	NPC477519
Remote Similarity	0.5748	NPC233932
Remote Similarity	0.5745	NPC36254
Remote Similarity	0.5736	NPC215988
Remote Similarity	0.5727	NPC324165
Remote Similarity	0.5727	NPC169976
Remote Similarity	0.5727	NPC170963
Remote Similarity	0.5727	NPC126366
Remote Similarity	0.5727	NPC114640
Remote Similarity	0.5727	NPC33267
Remote Similarity	0.5714	NPC476344
Remote Similarity	0.5704	NPC309525
Remote Similarity	0.5702	NPC109188
Remote Similarity	0.5693	NPC475642
Remote Similarity	0.5682	NPC171734
Remote Similarity	0.5682	NPC207820
Remote Similarity	0.568	NPC90240
Remote Similarity	0.568	NPC150041
Remote Similarity	0.5676	NPC54460
Remote Similarity	0.5662	NPC471645
Remote Similarity	0.5649	NPC154601
Remote Similarity	0.5643	NPC245534
Remote Similarity	0.5636	NPC475930
Remote Similarity	0.5636	NPC127145
Remote Similarity	0.5635	NPC175614
Remote Similarity	0.5634	NPC470653
Remote Similarity	0.5634	NPC470654
Remote Similarity	0.5634	NPC470650
Remote Similarity	0.5616	NPC120335
Remote Similarity	0.5606	NPC251330

Drug Structure

NPD7756 OpenBabel08211712032D 47 48 0 0 1 0 0 0 0 0999 V2000 15.7639 -9.0185 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 -1.0000 -0.0000 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 16.5070 -8.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2991 -7.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3480 -7.0623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1401 -6.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1891 -5.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9812 -4.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0301 -4.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8222 -3.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8711 -3.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6632 -2.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7122 -1.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5043 -0.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5532 -0.6264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3453 0.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3942 0.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1863 1.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6497 3.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0620 4.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5411 1.5878 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7321 1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2321 2.5388 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.2353 1.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4687 4.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0510 4.2614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0674 3.9478 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4632 5.0704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6443 3.3479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.0274 2.9260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8809 5.7749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0455 4.3659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.8660 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.1340 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9230 1.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4921 1.2788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.8864 5.6704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 36 1 0 0 0 0 3 36 1 0 0 0 0 4 36 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 30 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 22 42 1 0 0 0 0 23 27 1 0 0 0 0 23 29 1 0 0 0 0 24 26 2 0 0 0 0 24 35 1 0 0 0 0 25 28 1 0 0 0 0 25 43 1 0 0 0 0 26 31 1 0 0 0 0 26 33 1 0 0 0 0 27 28 1 0 0 0 0 27 45 1 0 0 0 0 28 44 1 0 0 0 0 29 35 1 0 0 0 0 29 44 1 0 0 0 0 30 37 2 0 0 0 0 30 45 1 0 0 0 0 31 34 2 0 0 0 0 31 38 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 32 39 2 0 0 0 0 38 47 1 0 0 0 0 40 46 1 0 0 0 0 41 46 2 0 0 0 0 42 46 1 0 0 0 0 43 46 1 0 0 0 0 M CHG 2 36 1 40 -1 M END $$$$

External Identifiers

TTD	DIB009156
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6441168
ChEBI
CAS Number

Drug Properties

Molecular Weight	675.37
ALogP	-5.6197
MLogP	3.44
XLogP	6.47
HDA	11
HBD	1
Rotatable Bonds	32
TPSA	156.83
RO5 Violation	3