NPASS drugs

Drug Information

Drug ID:	NPD2981
Drug Name:	Fosbretabulin Disodium
Molecular Formula:	C18H21O8P.2Na
Canonical SMILES:	COc1cc(/C=Cc2ccc(c(c2)OP(=O)([O-])[O-])OC)cc(c1OC)OC.[Na+].[Na+]
Standard InCHI:	InChI=1S/C18H21O8P.2Na/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;;/h5-11H,1-4H3,(H2,19,20,21);;/q;2*+1/p-2/b6-5-;;
Standard InCHIKey:	VXNQMUVMEIGUJW-XNOMRPDFSA-L
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2981

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	332
0.1-0.2	1432
0.2-0.3	4432
0.3-0.4	9666
0.4-0.5	2280
0.5-0.6	4242
0.6-0.7	6149
0.7-0.8	2022
0.8-0.85	260
0.85-0.9	70
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	0.9391	NPC123948
High Similarity	0.9153	NPC475961
High Similarity	0.9153	NPC254625
High Similarity	0.9	NPC472596
High Similarity	0.9	NPC166759
High Similarity	0.8957	NPC203924
High Similarity	0.8926	NPC477886
High Similarity	0.8917	NPC474565
High Similarity	0.8852	NPC71579
High Similarity	0.8852	NPC473411

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Drug Structure

NPD2981 OpenBabel08211702562D 29 28 0 0 0 0 0 0 0 0999 V2000 0.6340 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.5000 -3.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.5000 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -4.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.0148 -3.8411 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 10.2942 -0.5000 0.0000 Na 0 3 0 0 0 15 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 20 27 1 0 0 0 0 21 27 2 0 0 0 0 26 27 1 0 0 0 0 M CHG 4 19 -1 20 -1 28 1 29 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	394.08
ALogP	-1.4911
MLogP	2.45
XLogP	2.146
HDA	3
HBD	0
Rotatable Bonds	14
TPSA	119.15
RO5 Violation	0