NPASS drugs

Drug Information

Drug ID:	NPD7914
Drug Name:	fosfluridine tidoxil
Molecular Formula:	C34H62FN2O10PS
Canonical SMILES:	CCCCCCCCCCOC(COP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(F)c(nc1=O)O)O)CSCCCCCCCCCCCC
Standard InCHI:	InChI=1S/C34H62FN2O10PS/c1-3-5-7-9-11-13-14-16-18-20-22-49-26-27(44-21-19-17-15-12-10-8-6-4-2)24-45-48(42,43)46-25-29-30(38)31(39)33(47-29)37-23-28(35)32(40)36-34(37)41/h23,27,29-31,33,38-39H,3-22,24-26H2,1-2H3,(H,42,43)(H,36,40,41)/t27?,29-,30-,31-,33-/m1/s1
Standard InCHIKey:	LBBDGLOPGRGFDO-FKJRLRTPSA-N
Max Developmental Stage:	Suspended
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7914

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	66
0.1-0.2	2919
0.2-0.3	20048
0.3-0.4	7056
0.4-0.5	713
0.5-0.6	50
0.6-0.7	20
0.7-0.8	18
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	0.7664	NPC36985
Intermediate Similarity	0.7664	NPC17892
Intermediate Similarity	0.7593	NPC283698
Intermediate Similarity	0.7593	NPC317639
Intermediate Similarity	0.7593	NPC73765
Intermediate Similarity	0.75	NPC318166
Intermediate Similarity	0.75	NPC324516
Intermediate Similarity	0.7477	NPC327344
Intermediate Similarity	0.7383	NPC324390
Intermediate Similarity	0.7315	NPC322594
Intermediate Similarity	0.7315	NPC320249
Intermediate Similarity	0.7265	NPC155087
Intermediate Similarity	0.7265	NPC149843
Intermediate Similarity	0.7241	NPC329277
Intermediate Similarity	0.7103	NPC163352
Intermediate Similarity	0.7103	NPC210456
Intermediate Similarity	0.7009	NPC89051
Intermediate Similarity	0.7009	NPC43246
Remote Similarity	0.6972	NPC315063
Remote Similarity	0.6822	NPC112842
Remote Similarity	0.6822	NPC71339
Remote Similarity	0.6759	NPC325723
Remote Similarity	0.6729	NPC106780
Remote Similarity	0.6667	NPC171116
Remote Similarity	0.6441	NPC328914
Remote Similarity	0.6439	NPC284651
Remote Similarity	0.641	NPC328779
Remote Similarity	0.6379	NPC6166
Remote Similarity	0.6379	NPC226769
Remote Similarity	0.6379	NPC280946
Remote Similarity	0.6325	NPC120887
Remote Similarity	0.6321	NPC329077
Remote Similarity	0.6271	NPC313821
Remote Similarity	0.622	NPC478024
Remote Similarity	0.6186	NPC90240
Remote Similarity	0.6154	NPC329384
Remote Similarity	0.6131	NPC313962
Remote Similarity	0.6111	NPC325902
Remote Similarity	0.5912	NPC315058
Remote Similarity	0.5887	NPC314387
Remote Similarity	0.5862	NPC328806
Remote Similarity	0.5845	NPC318142
Remote Similarity	0.5776	NPC190334
Remote Similarity	0.5776	NPC62927
Remote Similarity	0.5766	NPC325750
Remote Similarity	0.5614	NPC319753

Drug Structure

NPD7914 OpenBabel08211712032D 53 54 0 0 1 0 0 0 0 0999 V2000 9.5000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 6.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 6.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 6.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 6.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2160 1.2205 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 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 1.7321 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.6227 2.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6456 -1.4067 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3147 -0.6636 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0349 2.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 0.2024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6337 1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6172 2.2386 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0404 2.8385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2215 1.1160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8535 -2.3849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3092 -0.7681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4417 3.8566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6392 1.8205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 -0.0055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.5000 2.5981 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1104 -3.0540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8970 0.0409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8539 4.6656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 44 1 0 0 0 0 22 49 1 0 0 0 0 23 28 2 0 0 0 0 23 37 1 0 0 0 0 24 27 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 27 44 1 0 0 0 0 28 32 1 0 0 0 0 28 35 1 0 0 0 0 29 25 1 6 0 0 0 29 30 1 0 0 0 0 29 47 1 0 0 0 0 30 31 1 0 0 0 0 30 38 1 1 0 0 0 31 33 1 0 0 0 0 31 39 1 1 0 0 0 32 36 2 0 0 0 0 32 40 1 0 0 0 0 33 37 1 6 0 0 0 33 47 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 34 41 2 0 0 0 0 38 50 1 0 0 0 0 39 51 1 0 0 0 0 40 52 1 0 0 0 0 42 48 1 0 0 0 0 42 53 1 0 0 0 0 43 48 2 0 0 0 0 45 48 1 0 0 0 0 46 48 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB005184
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	740.38
ALogP	-6.966
MLogP	3.55
XLogP	8.679
HDA	12
HBD	4
Rotatable Bonds	37
TPSA	202.69
RO5 Violation	3