NPASS drugs

Drug Information

Drug ID:	NPD6706
Drug Name:	D-20133
Molecular Formula:	C26H54NO4P
Canonical SMILES:	CCCCCCCCCCCCCCCCCCOP(=O)(OCC[N+]1(C)CCCCC1)[O-]
Standard InCHI:	"InChI=1S/C26H54NO4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25-30-32(28,29)31-26-24-27(2)22-19-18-20-23-27/h3-26H2,1-2H3"
Standard InCHIKey:	CUQJLYFFQBHUGW-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6706

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	161295
0.1-0.2	48119
0.2-0.3	1394
0.3-0.4	760
0.4-0.5	157
0.5-0.6	8
0.6-0.7	5
0.7-0.8	1
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
Intermediate Similarity	0.7632	NPC611973
Remote Similarity	0.6842	NPC63804
Remote Similarity	0.6842	NPC482657
Remote Similarity	0.6842	NPC482659
Remote Similarity	0.6842	NPC482658
Remote Similarity	0.6667	NPC473872
Remote Similarity	0.56	NPC322378
Remote Similarity	0.56	NPC322312
Remote Similarity	0.551	NPC328786
Remote Similarity	0.551	NPC201338
Remote Similarity	0.551	NPC555160
Remote Similarity	0.5185	NPC319669
Remote Similarity	0.5185	NPC319767
Remote Similarity	0.5185	NPC328134

Drug Structure

NPD6706 OpenBabel08211710072D 32 32 0 0 0 0 0 0 0 0999 V2000 13.0000 -8.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4676 -2.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0000 -6.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 -6.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5000 -6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 -6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 -4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -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 -4.5299 -0.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8228 -0.2753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2711 -1.9483 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 -2.8569 -0.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3052 -2.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 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 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 N 0 3 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 5 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 0.0000 0.0000 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 25 1 0 0 0 0 22 27 1 0 0 0 0 23 27 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 28 32 2 0 0 0 0 29 32 1 0 0 0 0 30 32 1 0 0 0 0 31 32 1 0 0 0 0 M CHG 2 27 1 29 -1 M END $$$$

External Identifiers

TTD	DIB001624
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	475.38
ALogP	-7.6295
MLogP	3.66
XLogP	8.633
HDA	4
HBD	0
Rotatable Bonds	25
TPSA	68.4
RO5 Violation	2