General
Preferred name
PD150538
Synonyms
3-methyl PCP (hydrochloride) ()
P&D ID
PD150538
CAS
91164-59-9
Tags
available
Structure
PD150538
RO5
MW
257.21
HBA
1
HBD
0
RB
2
LOGP
4.64
13
1
0
1
Structure formats
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
Protein targets
1
7.6
SIGMAR1 Sigma non-opioid intracellular receptor 1
1
1
Target pathways
1
Potential therapeutics for SARS
SIGMAR1
References
1
1985 Sigma opioid receptor: characterization and co-identity with the phencyclidine receptor.
Mendelsohn LG; Kalra V et al.
Compound Sets
1
Cayman Chemical Bioactives
Available from
2
Cayman Chemical Bioactives
Properties
(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
Structural alerts
0
No structural alerts detected
Custom attributes
(extracted from source data)
Source data