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 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	85
0.1-0.2	1540
0.2-0.3	10754
0.3-0.4	9718
0.4-0.5	4710
0.5-0.6	3089
0.6-0.7	812
0.7-0.8	177
0.8-0.85	5
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

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Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.8222	NPC296734
Intermediate Similarity	0.8202	NPC248944
Intermediate Similarity	0.8202	NPC257296
Intermediate Similarity	0.8202	NPC7479
Intermediate Similarity	0.8043	NPC227260
Intermediate Similarity	0.7957	NPC273290
Intermediate Similarity	0.7957	NPC232044
Intermediate Similarity	0.7826	NPC470611
Intermediate Similarity	0.7732	NPC473542
Intermediate Similarity	0.7653	NPC149966

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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
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