NPASS drugs

Drug Information

Drug ID:	NPD7991
Drug Name:	LF-7-0165c
Molecular Formula:	C35H62NO5
Canonical SMILES:	OCC[N+](CCO)(CCCO[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]1[C@@H]2[C@H](C)[C@]2(O1)CC[C@H](CO2)C)C)C)C
Standard InCHI:	"InChI=1S/C35H62NO5/c1-24-9-14-35(40-23-24)25(2)32-31(41-35)22-30-28-8-7-26-21-27(39-20-6-15-36(5,16-18-37)17-19-38)10-12-33(26,3)29(28)11-13-34(30,32)4/h24-32,37-38H,6-23H2,1-5H3/q+1/t24-,25+,26+,27+,28-,29+,30+,31+,32+,33+,34+,35-/m1/s1"
Standard InCHIKey:	BLZVLLZGBUHMPB-GOYQPBBPSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7991

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	115960
0.1-0.2	92528
0.2-0.3	2306
0.3-0.4	494
0.4-0.5	343
0.5-0.6	97
0.6-0.7	0
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	0.5952	NPC80795
Remote Similarity	0.5952	NPC190830
Remote Similarity	0.5952	NPC120
Remote Similarity	0.5952	NPC510119
Remote Similarity	0.5584	NPC326355
Remote Similarity	0.5584	NPC56089
Remote Similarity	0.5584	NPC47319
Remote Similarity	0.5584	NPC258770
Remote Similarity	0.5584	NPC248944
Remote Similarity	0.5584	NPC150324
Remote Similarity	0.5584	NPC7479
Remote Similarity	0.5584	NPC257296
Remote Similarity	0.5584	NPC216515
Remote Similarity	0.5584	NPC109709
Remote Similarity	0.5584	NPC40733
Remote Similarity	0.5584	NPC13565
Remote Similarity	0.5584	NPC187154
Remote Similarity	0.5584	NPC499008
Remote Similarity	0.5584	NPC526101
Remote Similarity	0.5584	NPC534706
Remote Similarity	0.5584	NPC569708
Remote Similarity	0.5584	NPC592392
Remote Similarity	0.5584	NPC608477
Remote Similarity	0.5541	NPC490522
Remote Similarity	0.5435	NPC297348
Remote Similarity	0.5435	NPC300089
Remote Similarity	0.5435	NPC95876
Remote Similarity	0.5435	NPC300594
Remote Similarity	0.5435	NPC54726
Remote Similarity	0.5435	NPC325828
Remote Similarity	0.5435	NPC249204
Remote Similarity	0.5435	NPC48339
Remote Similarity	0.5435	NPC75059
Remote Similarity	0.5435	NPC141769
Remote Similarity	0.5435	NPC34401
Remote Similarity	0.5435	NPC302460
Remote Similarity	0.5435	NPC21904
Remote Similarity	0.5435	NPC477547
Remote Similarity	0.5435	NPC582671
Remote Similarity	0.5385	NPC157431
Remote Similarity	0.5385	NPC325114
Remote Similarity	0.5385	NPC219579
Remote Similarity	0.5385	NPC227260
Remote Similarity	0.5385	NPC101785
Remote Similarity	0.5385	NPC80670
Remote Similarity	0.5385	NPC111989
Remote Similarity	0.5385	NPC64939
Remote Similarity	0.5385	NPC47517
Remote Similarity	0.5385	NPC268464
Remote Similarity	0.5385	NPC581388
Remote Similarity	0.5376	NPC234352
Remote Similarity	0.5376	NPC244757
Remote Similarity	0.5376	NPC271825
Remote Similarity	0.5376	NPC571123
Remote Similarity	0.5319	NPC244357
Remote Similarity	0.5319	NPC477451
Remote Similarity	0.5269	NPC177834
Remote Similarity	0.5263	NPC250393
Remote Similarity	0.5256	NPC185217
Remote Similarity	0.5256	NPC39155
Remote Similarity	0.5256	NPC24556
Remote Similarity	0.5256	NPC31833
Remote Similarity	0.5256	NPC552321
Remote Similarity	0.5208	NPC206003
Remote Similarity	0.5208	NPC283681
Remote Similarity	0.5208	NPC473610
Remote Similarity	0.5208	NPC286134
Remote Similarity	0.5208	NPC49676
Remote Similarity	0.5208	NPC7855
Remote Similarity	0.5208	NPC500986
Remote Similarity	0.5208	NPC511216
Remote Similarity	0.5185	NPC96338
Remote Similarity	0.5185	NPC253040
Remote Similarity	0.5185	NPC85454
Remote Similarity	0.5185	NPC188309
Remote Similarity	0.5185	NPC297071
Remote Similarity	0.5185	NPC14301
Remote Similarity	0.5185	NPC327707
Remote Similarity	0.5185	NPC195126
Remote Similarity	0.5185	NPC277207
Remote Similarity	0.5185	NPC109953
Remote Similarity	0.5185	NPC560644
Remote Similarity	0.5185	NPC585024
Remote Similarity	0.5185	NPC590292
Remote Similarity	0.5169	NPC490125
Remote Similarity	0.5161	NPC554851
Remote Similarity	0.5155	NPC211354
Remote Similarity	0.5155	NPC107188
Remote Similarity	0.5155	NPC257342
Remote Similarity	0.5155	NPC19400
Remote Similarity	0.5155	NPC493510
Remote Similarity	0.5155	NPC515301
Remote Similarity	0.5155	NPC516707
Remote Similarity	0.5104	NPC529499
Remote Similarity	0.5102	NPC568159
Remote Similarity	0.5051	NPC107962
Remote Similarity	0.5051	NPC326879

Drug Structure

NPD7991 OpenBabel08211712032D 43 48 0 0 1 0 0 0 0 0999 V2000 14.0930 -2.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3626 -2.6405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4434 -2.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3618 -1.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4666 -0.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6735 0.2974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6464 0.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3469 -2.5633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4804 -2.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3978 -2.0766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4528 -2.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3707 -1.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4206 -2.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9777 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9777 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4666 0.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8467 -1.4666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4443 -0.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3031 -0.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5642 0.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0603 -0.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1667 -1.9671 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.4681 -1.6323 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2755 -0.5962 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9056 -1.5913 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2213 -0.3920 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8233 -1.2856 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1942 -0.2898 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1387 -0.0858 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7416 -0.9787 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8504 -1.3877 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7687 -1.0808 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.3142 -1.1433 0.0000 C 0 0 1 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 -2.4443 0.8467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6935 -0.9777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9332 -1.6935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1341 -0.5470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1106 -0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9332 1.6935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5402 -1.4666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 25 1 0 0 0 0 5 36 1 0 0 0 0 6 15 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 9 14 1 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 17 19 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 22 30 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 24 1 1 6 0 0 0 25 32 1 0 0 0 0 25 35 1 1 0 0 0 26 33 1 6 0 0 0 27 39 1 6 0 0 0 28 8 1 1 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 33 1 6 0 0 0 30 34 1 6 0 0 0 31 22 1 6 0 0 0 31 32 1 0 0 0 0 31 41 1 0 0 0 0 32 34 1 6 0 0 0 33 3 1 6 0 0 0 34 4 1 6 0 0 0 35 14 1 6 0 0 0 35 40 1 0 0 0 0 35 41 1 0 0 0 0 37 42 1 0 0 0 0 38 43 1 0 0 0 0 M CHG 1 36 1 M END $$$$

External Identifiers

TTD	DIB007707
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	576.46
ALogP	-1.8336
MLogP	4.65
XLogP	6.427
HDA	5
HBD	2
Rotatable Bonds	16
TPSA	68.15
RO5 Violation	1