NPASS drugs

Drug Information

Drug ID:	NPD2982
Drug Name:	Fosbretabulin Tromethamine
Molecular Formula:	C18H21O8P.C4H11NO3
Canonical SMILES:	OCC(CO)(CO)N.COc1cc(/C=Cc2ccc(c(c2)OP(=O)(O)O)OC)cc(c1OC)OC
Standard InCHI:	"InChI=1S/C18H21O8P.C4H11NO3/c1-22-14-8-7-12(9-15(14)26-27(19,20)21)5-6-13-10-16(23-2)18(25-4)17(11-13)24-3;5-4(1-6,2-7)3-8/h5-11H,1-4H3,(H2,19,20,21);6-8H,1-3,5H2/b6-5-;"
Standard InCHIKey:	FIDMEHCRMLKKPZ-YSMBQZINSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2982

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	115217
0.1-0.2	85208
0.2-0.3	10790
0.3-0.4	482
0.4-0.5	35
0.5-0.6	4
0.6-0.7	0
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	0.5227	NPC497315
Remote Similarity	0.5208	NPC262253
Remote Similarity	0.5208	NPC550260
Remote Similarity	0.5208	NPC606778

Drug Structure

NPD2982 OpenBabel08211702562D 42 42 0 0 0 0 0 0 0 0999 V2000 9.1603 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2942 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -4.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 -1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7942 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4282 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7942 -1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1603 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7942 -3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7942 -3.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4282 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5622 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2942 -0.7679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2942 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2942 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 14 1 0 0 0 0 9 12 2 0 0 0 0 9 15 1 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 17 2 0 0 0 0 14 15 2 0 0 0 0 14 22 1 0 0 0 0 15 26 1 0 0 0 0 16 18 2 0 0 0 0 16 23 1 0 0 0 0 17 18 1 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 19 27 1 0 0 0 0 19 36 1 0 0 0 0 20 27 1 0 0 0 0 20 37 1 0 0 0 0 21 27 2 0 0 0 0 26 27 1 0 0 0 0 28 31 1 0 0 0 0 28 33 1 0 0 0 0 29 31 1 0 0 0 0 29 34 1 0 0 0 0 30 31 1 0 0 0 0 30 35 1 0 0 0 0 31 32 1 0 0 0 0 32 38 1 0 0 0 0 32 39 1 0 0 0 0 33 40 1 0 0 0 0 34 41 1 0 0 0 0 35 42 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	396.1
ALogP	-0.1355
MLogP	2.45
XLogP	2.146
HDA	3
HBD	2
Rotatable Bonds	14
TPSA	113.49
RO5 Violation	0