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 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	61
0.1-0.2	3598
0.2-0.3	16391
0.3-0.4	8052
0.4-0.5	2362
0.5-0.6	380
0.6-0.7	41
0.7-0.8	3
0.8-0.85	0
0.85-0.9	2
0.9-0.95	0
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

Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.875	NPC318549
High Similarity	0.8723	NPC221379
Intermediate Similarity	0.7115	NPC197467
Intermediate Similarity	0.7059	NPC12907
Intermediate Similarity	0.7021	NPC314888
Remote Similarity	0.6923	NPC47946
Remote Similarity	0.6923	NPC26600
Remote Similarity	0.6923	NPC160628
Remote Similarity	0.6863	NPC116934
Remote Similarity	0.68	NPC269823
Remote Similarity	0.6792	NPC128280
Remote Similarity	0.6735	NPC103213
Remote Similarity	0.6735	NPC255042
Remote Similarity	0.6735	NPC29091
Remote Similarity	0.6735	NPC182840
Remote Similarity	0.6667	NPC213538
Remote Similarity	0.6667	NPC256766
Remote Similarity	0.6604	NPC270706
Remote Similarity	0.6604	NPC140501
Remote Similarity	0.6545	NPC135698
Remote Similarity	0.65	NPC293437
Remote Similarity	0.65	NPC294938
Remote Similarity	0.65	NPC129150
Remote Similarity	0.65	NPC249850
Remote Similarity	0.65	NPC135863
Remote Similarity	0.6429	NPC236338
Remote Similarity	0.6415	NPC138935
Remote Similarity	0.6393	NPC254095
Remote Similarity	0.6393	NPC223679
Remote Similarity	0.6393	NPC21946
Remote Similarity	0.6349	NPC149682
Remote Similarity	0.6346	NPC318351
Remote Similarity	0.6327	NPC315093
Remote Similarity	0.629	NPC82465
Remote Similarity	0.625	NPC267110
Remote Similarity	0.614	NPC474460
Remote Similarity	0.6129	NPC23418
Remote Similarity	0.6122	NPC314319
Remote Similarity	0.6094	NPC55376
Remote Similarity	0.6078	NPC15934
Remote Similarity	0.6066	NPC96663
Remote Similarity	0.6038	NPC57923
Remote Similarity	0.6034	NPC473672
Remote Similarity	0.6034	NPC474495
Remote Similarity	0.6	NPC68110
Remote Similarity	0.6	NPC478120
Remote Similarity	0.5965	NPC91765
Remote Similarity	0.5938	NPC154908
Remote Similarity	0.5938	NPC226872
Remote Similarity	0.5938	NPC252851
Remote Similarity	0.5938	NPC79756
Remote Similarity	0.5938	NPC158368
Remote Similarity	0.5932	NPC106531
Remote Similarity	0.5902	NPC474913
Remote Similarity	0.5893	NPC308331
Remote Similarity	0.5862	NPC15789
Remote Similarity	0.5862	NPC182102
Remote Similarity	0.5862	NPC26960
Remote Similarity	0.5849	NPC469713
Remote Similarity	0.5833	NPC474496
Remote Similarity	0.5833	NPC477780
Remote Similarity	0.5833	NPC477781
Remote Similarity	0.5821	NPC282760
Remote Similarity	0.5818	NPC6963
Remote Similarity	0.5818	NPC304079
Remote Similarity	0.5781	NPC143810
Remote Similarity	0.5781	NPC83838
Remote Similarity	0.5769	NPC277382
Remote Similarity	0.5769	NPC171978
Remote Similarity	0.5741	NPC206906
Remote Similarity	0.5741	NPC304151
Remote Similarity	0.5738	NPC269615
Remote Similarity	0.5714	NPC269074
Remote Similarity	0.5714	NPC471279
Remote Similarity	0.5714	NPC265551
Remote Similarity	0.5714	NPC212730
Remote Similarity	0.5714	NPC471277
Remote Similarity	0.5714	NPC474869
Remote Similarity	0.5692	NPC127824
Remote Similarity	0.569	NPC85079
Remote Similarity	0.569	NPC15912
Remote Similarity	0.569	NPC248884
Remote Similarity	0.569	NPC31194
Remote Similarity	0.569	NPC153538
Remote Similarity	0.5667	NPC142092
Remote Similarity	0.5667	NPC35756
Remote Similarity	0.566	NPC12319
Remote Similarity	0.566	NPC18205
Remote Similarity	0.5614	NPC35141
Remote Similarity	0.5614	NPC124183
Remote Similarity	0.5614	NPC180575
Remote Similarity	0.5606	NPC151648
Remote Similarity	0.5606	NPC26810
Remote Similarity	0.56	NPC58957

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
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