(4-guanidinophenyl) 4-guanidinobutanoate
Inhibitor information
- CovInDB Inhibitor
- CI005424
- Name
- (4-guanidinophenyl) 4-guanidinobutanoate
- Molecular Formula
- C12H18N6O2
- Molecular Weight
- 278.1491238 g/mol
- Structure
-
- IUPAC Name
- (4-guanidinophenyl) 4-guanidinobutanoate
- InChI
- InChI=1S/C12H18N6O2/c13-11(14)17-7-1-2-10(19)20-9-5-3-8(4-6-9)18-12(15)16/h3-6H,1-2,7H2,(H4,13,14,17)(H4,15,16,18)
- InChI Key
- KVKRAARNIIOLME-UHFFFAOYSA-N
- Canonical SMILES
- N=C(N)NCCCC(=O)Oc1ccc(NC(=N)N)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
278.1491238 g/mol
Computed by RDKit
- logP
-
-1.332
Computed by ALOGPS
- logS
-
-2.464
Computed by ALOGPS
- Heavy Atom Count
-
20
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
-
6
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.