NPASS drugs

Drug Information

Drug ID:	NPD3727
Drug Name:	bertosamil
Molecular Formula:	C19H36N2
Canonical SMILES:	CC(CN1CC2CN(CC(C1)C12CCCCC1)C(C)C)C
Standard InCHI:	InChI=1S/C19H36N2/c1-15(2)10-20-11-17-13-21(16(3)4)14-18(12-20)19(17)8-6-5-7-9-19/h15-18H,5-14H2,1-4H3
Standard InCHIKey:	AOIVZQPSIHOHMP-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3727

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	221
0.1-0.2	14789
0.2-0.3	12650
0.3-0.4	2835
0.4-0.5	275
0.5-0.6	87
0.6-0.7	28
0.7-0.8	5
0.8-0.85	0
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	0.7818	NPC243635
Intermediate Similarity	0.7818	NPC151004
Intermediate Similarity	0.7818	NPC228980
Intermediate Similarity	0.7778	NPC201713
Intermediate Similarity	0.7213	NPC21781
Remote Similarity	0.6857	NPC17770
Remote Similarity	0.6774	NPC231129
Remote Similarity	0.6769	NPC53276
Remote Similarity	0.6667	NPC82919
Remote Similarity	0.6667	NPC469970
Remote Similarity	0.6429	NPC120167
Remote Similarity	0.6429	NPC473442
Remote Similarity	0.6377	NPC271640
Remote Similarity	0.6286	NPC245223
Remote Similarity	0.6286	NPC124384
Remote Similarity	0.6282	NPC153734
Remote Similarity	0.6267	NPC39308
Remote Similarity	0.623	NPC472828
Remote Similarity	0.6226	NPC471575
Remote Similarity	0.6226	NPC471440
Remote Similarity	0.6111	NPC21773
Remote Similarity	0.6111	NPC265789
Remote Similarity	0.6061	NPC112398
Remote Similarity	0.6056	NPC266383
Remote Similarity	0.6056	NPC290231
Remote Similarity	0.6056	NPC48448
Remote Similarity	0.6056	NPC180401
Remote Similarity	0.6056	NPC271803
Remote Similarity	0.6056	NPC206241
Remote Similarity	0.6056	NPC68043
Remote Similarity	0.6	NPC15231
Remote Similarity	0.6	NPC7214
Remote Similarity	0.6	NPC25110
Remote Similarity	0.5946	NPC476904
Remote Similarity	0.5897	NPC12035
Remote Similarity	0.5875	NPC171639
Remote Similarity	0.5833	NPC153803
Remote Similarity	0.5806	NPC212905
Remote Similarity	0.5797	NPC476559
Remote Similarity	0.5753	NPC127553
Remote Similarity	0.5753	NPC255050
Remote Similarity	0.5658	NPC80447
Remote Similarity	0.5658	NPC125828
Remote Similarity	0.5652	NPC472544
Remote Similarity	0.5636	NPC167301
Remote Similarity	0.5625	NPC474122
Remote Similarity	0.5625	NPC118329
Remote Similarity	0.5625	NPC90150
Remote Similarity	0.5625	NPC152039

Drug Structure

NPD3727 OpenBabel08211703112D 21 23 0 0 1 0 0 0 0 0999 V2000 -4.7665 0.8312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9348 -0.6091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7918 3.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2321 2.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6632 -0.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8318 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6630 0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 -0.9601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8314 0.4802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1033 0.8313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7915 -0.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3115 0.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9601 0.9599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4801 1.7914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9349 0.3511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2719 2.2715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9602 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4803 0.8313 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2717 0.3512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4403 1.7914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 19 1 0 0 0 0 9 19 1 0 0 0 0 10 15 1 0 0 0 0 10 20 1 0 0 0 0 11 17 1 0 0 0 0 11 20 1 0 0 0 0 12 18 1 0 0 0 0 12 20 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 14 18 1 0 0 0 0 14 21 1 0 0 0 0 16 21 1 0 0 0 0 17 19 1 0 0 0 0 18 19 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008591
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	292.29
ALogP	-1.0117
MLogP	3.33
XLogP	4.76
HDA	2
HBD	0
Rotatable Bonds	7
TPSA	6.48
RO5 Violation	0