NPASS drugs

Drug Information

Drug ID:	NPD6950
Drug Name:	ether lipid (liposomal), TLC
Molecular Formula:	C27H58NO6P
Canonical SMILES:	CCCCCCCCCCCCCCCCCCOCC(COP(=O)(OCC[N+](C)(C)C)[O-])OC
Standard InCHI:	InChI=1S/C27H58NO6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-32-25-27(31-5)26-34-35(29,30)33-24-22-28(2,3)4/h27H,6-26H2,1-5H3
Standard InCHIKey:	MHFRGQHAERHWKZ-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6950

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	63
0.1-0.2	8884
0.2-0.3	15013
0.3-0.4	6123
0.4-0.5	669
0.5-0.6	107
0.6-0.7	12
0.7-0.8	12
0.8-0.85	3
0.85-0.9	1
0.9-0.95	3
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	0.9273	NPC201338
High Similarity	0.9273	NPC328786
High Similarity	0.9273	NPC474627
High Similarity	0.85	NPC238646
Intermediate Similarity	0.8095	NPC224700
Intermediate Similarity	0.8095	NPC320663
Intermediate Similarity	0.8	NPC473872
Intermediate Similarity	0.7846	NPC169976
Intermediate Similarity	0.7846	NPC126366
Intermediate Similarity	0.7846	NPC324165
Intermediate Similarity	0.7846	NPC170963
Intermediate Similarity	0.7846	NPC33267
Intermediate Similarity	0.7846	NPC114640
Intermediate Similarity	0.7727	NPC54460
Intermediate Similarity	0.7612	NPC305223
Intermediate Similarity	0.7183	NPC325936
Intermediate Similarity	0.7164	NPC127145
Intermediate Similarity	0.7164	NPC475930
Intermediate Similarity	0.7059	NPC474674
Remote Similarity	0.6986	NPC474702
Remote Similarity	0.6912	NPC137620
Remote Similarity	0.6912	NPC474675
Remote Similarity	0.6825	NPC319131
Remote Similarity	0.6806	NPC330017
Remote Similarity	0.6786	NPC81384
Remote Similarity	0.6623	NPC178758
Remote Similarity	0.6623	NPC196102
Remote Similarity	0.6324	NPC325117
Remote Similarity	0.6324	NPC322319
Remote Similarity	0.6324	NPC326651
Remote Similarity	0.6308	NPC174485
Remote Similarity	0.5949	NPC82799
Remote Similarity	0.5882	NPC17455
Remote Similarity	0.5873	NPC270041
Remote Similarity	0.5857	NPC474402
Remote Similarity	0.5846	NPC293551
Remote Similarity	0.5714	NPC123814
Remote Similarity	0.5714	NPC152008
Remote Similarity	0.5672	NPC471421
Remote Similarity	0.5672	NPC233364
Remote Similarity	0.5667	NPC289484
Remote Similarity	0.5667	NPC319709
Remote Similarity	0.5652	NPC145627
Remote Similarity	0.5645	NPC55678
Remote Similarity	0.5636	NPC197039
Remote Similarity	0.5606	NPC8979
Remote Similarity	0.56	NPC474403

Drug Structure

NPD6950 OpenBabel08211710282D 35 34 0 0 1 0 0 0 0 0999 V2000 17.0000 2.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 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 1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -5.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5000 3.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5000 3.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0000 2.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0000 2.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5000 1.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5000 1.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 0.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0000 0.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 -0.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5000 -0.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -1.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -1.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -2.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -2.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -3.0000 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 4.5000 -3.8660 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 3.0000 -4.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7321 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -2.1340 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.5000 -5.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -3.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 28 1 0 0 0 0 3 28 1 0 0 0 0 4 28 1 0 0 0 0 5 31 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 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 28 1 0 0 0 0 23 32 1 0 0 0 0 24 33 1 0 0 0 0 25 27 1 0 0 0 0 25 32 1 0 0 0 0 26 27 1 0 0 0 0 26 34 1 0 0 0 0 27 31 1 0 0 0 0 29 35 2 0 0 0 0 30 35 1 0 0 0 0 33 35 1 0 0 0 0 34 35 1 0 0 0 0 M CHG 2 28 1 30 -1 M END $$$$

External Identifiers

TTD	DIB004099
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	523.40
ALogP	-6.8172
MLogP	3.55
XLogP	7.426
HDA	6
HBD	0
Rotatable Bonds	33
TPSA	86.86
RO5 Violation	2