NPASS drugs

Drug Information

Drug ID:	NPD3018
Drug Name:	OXI-4503
Molecular Formula:	C18H22O12P2
Canonical SMILES:	COc1cc(/C=Cc2ccc(c(c2OP(=O)(O)O)OP(=O)(O)O)OC)cc(c1OC)OC
Standard InCHI:	InChI=1S/C18H22O12P2/c1-25-13-8-7-12(16(29-31(19,20)21)18(13)30-32(22,23)24)6-5-11-9-14(26-2)17(28-4)15(10-11)27-3/h5-10H,1-4H3,(H2,19,20,21)(H2,22,23,24)/b6-5-
Standard InCHIKey:	GSOXMQLWUDQTNT-WAYWQWQTSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD3018

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	324
0.1-0.2	1426
0.2-0.3	4093
0.3-0.4	9709
0.4-0.5	2490
0.5-0.6	3629
0.6-0.7	6257
0.7-0.8	2534
0.8-0.85	351
0.85-0.9	76
0.9-0.95	1
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

Show entries

Search:

Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.9	NPC123948
High Similarity	0.8934	NPC475961
High Similarity	0.8934	NPC254625
High Similarity	0.8889	NPC105925
High Similarity	0.8889	NPC265483
High Similarity	0.8889	NPC82483
High Similarity	0.8889	NPC299584
High Similarity	0.8871	NPC75713
High Similarity	0.8819	NPC214406
High Similarity	0.8819	NPC44748

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

Drug Structure

NPD3018 OpenBabel08211702562D 36 37 0 0 0 0 0 0 0 0999 V2000 4.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -0.8660 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 -5.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -2.5981 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 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 -1.7321 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 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -1.7321 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 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 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 -1.0000 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 1.6340 0.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5000 -4.3301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -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 3.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 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 0.7679 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 12 16 2 0 0 0 0 13 18 2 0 0 0 0 13 25 1 0 0 0 0 14 17 2 0 0 0 0 14 26 1 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 16 18 1 0 0 0 0 16 29 1 0 0 0 0 17 28 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 19 33 1 0 0 0 0 20 31 1 0 0 0 0 20 34 1 0 0 0 0 21 31 2 0 0 0 0 22 32 1 0 0 0 0 22 35 1 0 0 0 0 23 32 1 0 0 0 0 23 36 1 0 0 0 0 24 32 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002273
DrugBank	DB05143
ChEMBL	CHEMBL1205402
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	56841628
ChEBI
CAS Number	288847-35-8

Drug Properties

Molecular Weight	492.06
ALogP	-0.5316
MLogP	1.9
XLogP	-0.257
HDA	6
HBD	4
Rotatable Bonds	18
TPSA	190.06
RO5 Violation	0