(4-guanidinophenyl) 5-guanidinopentanoate
Inhibitor information
- CovInDB Inhibitor
- CI005425
- Name
- (4-guanidinophenyl) 5-guanidinopentanoate
- Molecular Formula
- C13H20N6O2
- Molecular Weight
- 292.1647739 g/mol
- Structure
-
- IUPAC Name
- (4-guanidinophenyl) 5-guanidinopentanoate
- InChI
- InChI=1S/C13H20N6O2/c14-12(15)18-8-2-1-3-11(20)21-10-6-4-9(5-7-10)19-13(16)17/h4-7H,1-3,8H2,(H4,14,15,18)(H4,16,17,19)
- InChI Key
- UKWKBNSDAWSVRU-UHFFFAOYSA-N
- Canonical SMILES
- N=C(N)NCCCCC(=O)Oc1ccc(NC(=N)N)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
292.1647739 g/mol
Computed by RDKit
- logP
-
-1.116
Computed by ALOGPS
- logS
-
-2.54
Computed by ALOGPS
- Heavy Atom Count
-
21
Computed by RDKit
- Ring Count
-
1
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
4
Computed by RDKit
- Hydrogen Bond Donor Count
-
6
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
150.1 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
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selectivity
| Target | Activity Type | Relation | Value | Unit | Assay | Reference |
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Similar compounds in Virtual Screening library
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.