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:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7914

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	84285
0.1-0.2	125951
0.2-0.3	1344
0.3-0.4	125
0.4-0.5	34
0.5-0.6	0
0.6-0.7	1
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.6456	NPC317639

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	0
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