General
Preferred name
Chloride ion
Synonyms
Chloride ()
P&D ID
PD094508
CAS
16887-00-6
Tags
inorganic
drug candidate
Drug indication
Solid tumour/cancer
Drug Status
experimental
Structure
PD094508
Chloride ion
RO5
MW
34.97
HBA
0
HBD
0
RB
0
LOGP
-3
6742
2
0
2
Structure formats
SMILES
[Cl-]
InChI
InChI=1S/ClH/h1H/p-1
InChIkey
VEXZGXHMUGYJMC-UHFFFAOYSA-M
MOL
Chloride ion RDKit 2D 1 0 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 15 0 0 0 0 0 0 M CHG 1 1 -1 M END > <ID> PD094508 > <Name> Chloride ion
Protein targets
2
4.07
CA15 Carbonic anhydrase 15
0
1
4.05
CA4 Carbonic anhydrase 4
3
1
Target pathways
3
Erythrocytes take up carbon dioxide and release oxygen
R-HSA-1237044
CA4
Erythrocytes take up oxygen and release carbon dioxide
R-HSA-1247673
CA4
Reversible hydration of carbon dioxide
R-HSA-1475029
CA4
References
1
2009 Carbonic anhydrase inhibitors: the membrane-associated isoform XV is highly inhibited by inorganic anions.
Innocenti A; Hilvo M et al.
Compound Sets
2
DrugBank
DB14547
DrugMAP
DM1TJXA
Available from
1
MolPort
MolPort-047-113-826
External IDs
27
PubChem 312
ACToR 16887-00-6
BindingDB 26979
Brenda 298 32179 141 111979 32180
ChEBI 17996
ChemicalBook CB9403297 CB6403296
CompTox DTXSID6043969
DrugBank DB14547
eMolecules 491712
FDA SRS Q32ZN48698
GEA chloride
GSRS 5c20d1c4-85df-4...
HMDB HMDB0000492
KEGG C00698
MetaboLights MTBLC17996
MolPort MolPort-047-113-826
Nikkaji J202.845J
PDB CL
PubChem TPS 15194104
Recon cl
Rhea 17996
RxNorm CHLORIDE ION
Properties
(calculated by RDKit )
Molecular Weight
34.97
Hydrogen Bond Acceptors
0
Hydrogen Bond Donors
0
Rotatable Bonds
0
Ring Count
0
Aromatic Ring Count
0
cLogP
-3.0
TPSA
0.0
Fraction CSP3
0.0
Chiral centers
0.0
Largest ring
0.0
QED
0.27
Structural alerts
0
No structural alerts detected
Custom attributes
(extracted from source data)
Source data