[4-(aminomethyl)phenyl] 4-guanidinobenzoate
Inhibitor information
- CovInDB Inhibitor
- CI005430
- Name
- [4-(aminomethyl)phenyl] 4-guanidinobenzoate
- Molecular Formula
- C15H16N4O2
- Molecular Weight
- 284.1273258 g/mol
- Structure
-
- IUPAC Name
- [4-(aminomethyl)phenyl] 4-guanidinobenzoate
- InChI
- InChI=1S/C15H16N4O2/c16-9-10-1-7-13(8-2-10)21-14(20)11-3-5-12(6-4-11)19-15(17)18/h1-8H,9,16H2,(H4,17,18,19)
- InChI Key
- HUQGFODZSCBSLP-UHFFFAOYSA-N
- Canonical SMILES
- N=C(N)Nc1ccc(C(=O)Oc2ccc(CN)cc2)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
284.1273258 g/mol
Computed by RDKit
- logP
-
1.378
Computed by ALOGPS
- logS
-
-2.741
Computed by ALOGPS
- Heavy Atom Count
-
21
Computed by RDKit
- Ring Count
-
2
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
4
Computed by RDKit
- Hydrogen Bond Donor Count
-
4
Computed by RDKit
- Rotatable Bond Count
-
4
Computed by RDKit
- Topological Polar Surface Area
-
114.22 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
Similar Natural compounds
No similar natural compounds found for this inhibitor.