Preferred name
PD150538
Synonyms
3-methyl PCP (hydrochloride) ()
P&D ID
PD150538
CAS
91164-59-9
Tags
available
SMILES
Cc1cccc(C2(N3CCCCC3)CCCCC2)c1
InChI
InChI=1S/C18H27N/c1-16-9-8-10-17(15-16)18(11-4-2-5-12-18)19-13-6-3-7-14-19/h8-10,15H,2-7,11-14H2,1H3
InChIkey
BMFKUCGCXMDGBK-UHFFFAOYSA-N
MOL
PD150538
RDKit 2D
19 21 0 0 0 0 0 0 0 0999 V2000
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0905 3.1111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0586 2.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4681 2.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7286 4.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5796 5.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1700 4.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6491 1.6339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0586 2.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3191 3.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1700 4.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7605 4.0753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
7 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
6 19 2 0
19 2 1 0
18 7 1 0
13 8 1 0
M END
> <ID>
PD150538
> <Name>
PD150538
1
7.6
SIGMAR1 Sigma non-opioid intracellular receptor 1
1
1
1
Potential therapeutics for SARS
SIGMAR1
1
Cayman Chemical Bioactives
2
Cayman Chemical Bioactives
8
(calculated by RDKit )
Molecular Weight
257.21
Hydrogen Bond Acceptors
1
Hydrogen Bond Donors
0
Rotatable Bonds
2
Ring Count
3
Aromatic Ring Count
1
cLogP
4.64
TPSA
3.24
Fraction CSP3
0.67
Chiral centers
0.0
Largest ring
6.0
QED
0.75
0
No structural alerts detected
(extracted from source data)