NPASS drugs

Drug Information

Drug ID:	NPD7155
Drug Name:
Molecular Formula:	C28H49NO
Canonical SMILES:	CC(CCCC(C1CCC2C1(C)CCC1C2C(C)CC2C1(C)CCC(=O)N2C)C)C
Standard InCHI:	InChI=1S/C28H49NO/c1-18(2)9-8-10-19(3)21-11-12-22-26-20(4)17-24-28(6,16-14-25(30)29(24)7)23(26)13-15-27(21,22)5/h18-24,26H,8-17H2,1-7H3
Standard InCHIKey:	XUTZDXHKQDPUMA-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7155

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	90
0.1-0.2	6812
0.2-0.3	13852
0.3-0.4	7877
0.4-0.5	1931
0.5-0.6	273
0.6-0.7	46
0.7-0.8	6
0.8-0.85	3
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	0.84	NPC473442
Intermediate Similarity	0.84	NPC120167
Intermediate Similarity	0.8095	NPC34811
Intermediate Similarity	0.7875	NPC25110
Intermediate Similarity	0.7412	NPC90150
Intermediate Similarity	0.7375	NPC110615
Intermediate Similarity	0.7126	NPC215474
Intermediate Similarity	0.7079	NPC147513
Intermediate Similarity	0.7067	NPC21781
Remote Similarity	0.6923	NPC43308

Showing 1 to 10 of 88 entries

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Drug Structure

NPD7155 OpenBabel08211711362D 30 33 0 0 1 0 0 0 0 0999 V2000 5.1909 -7.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6497 -6.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7311 -5.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4032 0.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3738 -3.9287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8434 -2.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6765 -5.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1904 -6.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1899 -4.3787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0589 -2.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0586 -1.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6869 -2.9201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8423 -1.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5303 -3.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0006 -1.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6860 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6770 -6.9058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2172 -4.3790 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5295 -0.4861 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2169 -3.4062 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3732 -1.9465 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6866 -1.9470 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8429 -0.4866 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8426 -0.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5297 -1.4599 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3735 -2.9196 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8431 -1.4603 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7088 0.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 25 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 20 1 0 0 0 0 17 24 1 0 0 0 0 19 21 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 26 1 0 0 0 0 22 27 1 0 0 0 0 23 26 1 0 0 0 0 23 28 1 0 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 25 29 1 0 0 0 0 25 30 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC003847
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	178013
ChEBI
CAS Number

Drug Properties

Molecular Weight	415.38
ALogP	2.0692
MLogP	4.32
XLogP	10.469
HDA	2
HBD	0
Rotatable Bonds	12
TPSA	20.31
RO5 Violation	1