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 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	39
0.1-0.2	13283
0.2-0.3	14481
0.3-0.4	2608
0.4-0.5	346
0.5-0.6	111
0.6-0.7	18
0.7-0.8	3
0.8-0.85	1
0.85-0.9	0
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
Intermediate Similarity	0.8	NPC473872
Intermediate Similarity	0.7097	NPC201338
Intermediate Similarity	0.7097	NPC328786
Intermediate Similarity	0.7097	NPC474627
Remote Similarity	0.6667	NPC233364
Remote Similarity	0.6667	NPC471421
Remote Similarity	0.6567	NPC238646
Remote Similarity	0.6562	NPC319131
Remote Similarity	0.6286	NPC320663
Remote Similarity	0.6286	NPC224700
Remote Similarity	0.6269	NPC163134
Remote Similarity	0.6269	NPC471419
Remote Similarity	0.6111	NPC476694
Remote Similarity	0.6111	NPC33267
Remote Similarity	0.6111	NPC169976
Remote Similarity	0.6111	NPC114640
Remote Similarity	0.6111	NPC170963
Remote Similarity	0.6111	NPC324165
Remote Similarity	0.6111	NPC476695
Remote Similarity	0.6111	NPC126366
Remote Similarity	0.6111	NPC476696
Remote Similarity	0.6027	NPC54460
Remote Similarity	0.5946	NPC305223
Remote Similarity	0.5909	NPC319991
Remote Similarity	0.589	NPC306973
Remote Similarity	0.5873	NPC178263
Remote Similarity	0.5873	NPC277072
Remote Similarity	0.5846	NPC471605
Remote Similarity	0.5846	NPC471443
Remote Similarity	0.5833	NPC268922
Remote Similarity	0.5733	NPC208657
Remote Similarity	0.5714	NPC233034
Remote Similarity	0.5694	NPC126664
Remote Similarity	0.5694	NPC34291
Remote Similarity	0.5694	NPC471418
Remote Similarity	0.5672	NPC170172
Remote Similarity	0.5667	NPC289484
Remote Similarity	0.5667	NPC81384
Remote Similarity	0.5667	NPC319709
Remote Similarity	0.5641	NPC325936
Remote Similarity	0.5634	NPC326651
Remote Similarity	0.5634	NPC322319
Remote Similarity	0.5634	NPC325117
Remote Similarity	0.5625	NPC270041

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
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