NPASS drugs

Drug Information

Drug ID:	NPD2268
Drug Name:	SQ-32709
Molecular Formula:	C16H30O7P2
Canonical SMILES:	C/C(=CCOCP(=O)(OP(=O)(O)O)O)/CC/C=C(/CCC=C(C)C)C
Standard InCHI:	"InChI=1S/C16H30O7P2/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-22-13-24(17,18)23-25(19,20)21/h7,9,11H,5-6,8,10,12-13H2,1-4H3,(H,17,18)(H2,19,20,21)/b15-9+,16-11+"
Standard InCHIKey:	JXDZTJKFUKJUON-XGGJEREUSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2268

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	116000
0.1-0.2	90073
0.2-0.3	4985
0.3-0.4	566
0.4-0.5	68
0.5-0.6	17
0.6-0.7	21
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	0.675	NPC317123
Remote Similarity	0.675	NPC514564
Remote Similarity	0.675	NPC588873
Remote Similarity	0.6304	NPC511930
Remote Similarity	0.625	NPC320070
Remote Similarity	0.625	NPC518359
Remote Similarity	0.6	NPC321794
Remote Similarity	0.6	NPC324726
Remote Similarity	0.6	NPC328437
Remote Similarity	0.6	NPC328834
Remote Similarity	0.6	NPC327799
Remote Similarity	0.6	NPC317956
Remote Similarity	0.6	NPC328833
Remote Similarity	0.6	NPC318549
Remote Similarity	0.6	NPC221379
Remote Similarity	0.6	NPC325987
Remote Similarity	0.6	NPC328846
Remote Similarity	0.6	NPC543002
Remote Similarity	0.6	NPC576242
Remote Similarity	0.6	NPC578004
Remote Similarity	0.6	NPC600969
Remote Similarity	0.5789	NPC92891
Remote Similarity	0.5789	NPC556282
Remote Similarity	0.5556	NPC314590
Remote Similarity	0.5556	NPC607958
Remote Similarity	0.5476	NPC58517
Remote Similarity	0.5476	NPC145988
Remote Similarity	0.5476	NPC197467
Remote Similarity	0.5476	NPC72422
Remote Similarity	0.5476	NPC151439
Remote Similarity	0.5476	NPC180823
Remote Similarity	0.5476	NPC230298
Remote Similarity	0.5476	NPC524841
Remote Similarity	0.5476	NPC565269
Remote Similarity	0.5238	NPC551077
Remote Similarity	0.5217	NPC497236
Remote Similarity	0.5111	NPC178151
Remote Similarity	0.5111	NPC519693

Drug Structure

NPD2268 OpenBabel08211701392D 28 27 0 0 0 0 0 0 0 0999 V2000 -6.0622 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 C 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 2.0000 -1.0000 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 2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 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 -0.0000 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 P 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 2.8660 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 14 2 0 0 0 0 8 15 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 22 1 0 0 0 0 13 22 1 0 0 0 0 13 24 1 0 0 0 0 17 24 1 0 0 0 0 17 26 1 0 0 0 0 18 24 2 0 0 0 0 19 25 1 0 0 0 0 19 27 1 0 0 0 0 20 25 1 0 0 0 0 20 28 1 0 0 0 0 21 25 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008211
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	396.15
ALogP	3.092
MLogP	2.23
XLogP	1.751
HDA	7
HBD	3
Rotatable Bonds	19
TPSA	132.91
RO5 Violation	1