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 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	295
0.1-0.2	1415
0.2-0.3	4161
0.3-0.4	9806
0.4-0.5	2383
0.5-0.6	4000
0.6-0.7	6244
0.7-0.8	2199
0.8-0.85	301
0.85-0.9	81
0.9-0.95	5
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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.931	NPC123948
High Similarity	0.9083	NPC166759
High Similarity	0.9076	NPC254625
High Similarity	0.9076	NPC475961
High Similarity	0.9	NPC474565
High Similarity	0.8934	NPC262253
High Similarity	0.8934	NPC473411
High Similarity	0.8934	NPC71579
High Similarity	0.8926	NPC472596
High Similarity	0.8879	NPC203924

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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
ChEBI
CAS Number

Drug Properties

Molecular Weight	396.10
ALogP	-0.1355
MLogP	2.45
XLogP	2.146
HDA	3
HBD	2
Rotatable Bonds	14
TPSA	113.49
RO5 Violation	0