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 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	123388
0.1-0.2	81758
0.2-0.3	6064
0.3-0.4	488
0.4-0.5	39
0.5-0.6	3
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	0.5306	NPC184819
Remote Similarity	0.5306	NPC199112
Remote Similarity	0.5306	NPC507023

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