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

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
Remote Similarity	0.6914	NPC245223
Remote Similarity	0.6889	NPC311769
Remote Similarity	0.6889	NPC182106
Remote Similarity	0.6882	NPC312637
Remote Similarity	0.6869	NPC470592
Remote Similarity	0.6848	NPC259252
Remote Similarity	0.6813	NPC157479
Remote Similarity	0.6709	NPC53276
Remote Similarity	0.6707	NPC271803
Remote Similarity	0.6707	NPC48448
Remote Similarity	0.6707	NPC180401
Remote Similarity	0.6707	NPC68043
Remote Similarity	0.6707	NPC124384
Remote Similarity	0.6707	NPC290231
Remote Similarity	0.6707	NPC206241
Remote Similarity	0.6707	NPC266383
Remote Similarity	0.6667	NPC237535
Remote Similarity	0.6633	NPC292819
Remote Similarity	0.6625	NPC469970
Remote Similarity	0.66	NPC474001
Remote Similarity	0.6585	NPC271640
Remote Similarity	0.6471	NPC97336
Remote Similarity	0.6429	NPC174117
Remote Similarity	0.64	NPC220111
Remote Similarity	0.6392	NPC476753
Remote Similarity	0.6392	NPC476752
Remote Similarity	0.6375	NPC477740
Remote Similarity	0.6322	NPC80447
Remote Similarity	0.6316	NPC184819
Remote Similarity	0.6304	NPC21667
Remote Similarity	0.6292	NPC39308
Remote Similarity	0.6238	NPC140685
Remote Similarity	0.6234	NPC143597
Remote Similarity	0.6234	NPC151464
Remote Similarity	0.6214	NPC58200
Remote Similarity	0.6162	NPC476754
Remote Similarity	0.6095	NPC475239
Remote Similarity	0.6095	NPC470596
Remote Similarity	0.6087	NPC257962
Remote Similarity	0.6082	NPC135005
Remote Similarity	0.6071	NPC473573
Remote Similarity	0.6058	NPC476755
Remote Similarity	0.6053	NPC472828
Remote Similarity	0.6026	NPC474105
Remote Similarity	0.6023	NPC476904
Remote Similarity	0.598	NPC184033
Remote Similarity	0.5977	NPC21773
Remote Similarity	0.5974	NPC53245
Remote Similarity	0.5974	NPC288296
Remote Similarity	0.5963	NPC63511
Remote Similarity	0.5957	NPC171639
Remote Similarity	0.5926	NPC470595
Remote Similarity	0.5909	NPC143173
Remote Similarity	0.5905	NPC152718
Remote Similarity	0.5889	NPC7214
Remote Similarity	0.5867	NPC201713
Remote Similarity	0.5841	NPC470538
Remote Similarity	0.5833	NPC152684
Remote Similarity	0.5806	NPC12035
Remote Similarity	0.5789	NPC124359
Remote Similarity	0.578	NPC476918
Remote Similarity	0.5758	NPC249312
Remote Similarity	0.5758	NPC323156
Remote Similarity	0.5755	NPC226509
Remote Similarity	0.5752	NPC135431
Remote Similarity	0.5745	NPC109533
Remote Similarity	0.5739	NPC474006
Remote Similarity	0.5727	NPC473994
Remote Similarity	0.5714	NPC21035
Remote Similarity	0.5702	NPC209252
Remote Similarity	0.5702	NPC212106
Remote Similarity	0.5688	NPC476756
Remote Similarity	0.5688	NPC244982
Remote Similarity	0.5664	NPC28224
Remote Similarity	0.5663	NPC477739
Remote Similarity	0.5648	NPC469958
Remote Similarity	0.5618	NPC265789
Remote Similarity	0.5604	NPC125828

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