1-methyl-N-[(1S)-1-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-5-(prop-2-enoylamino)pentyl]imidazole-4-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI007542
- Name
- 1-methyl-N-[(1S)-1-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-5-(prop-2-enoylamino)pentyl]imidazole-4-carboxamide
- Molecular Formula
- C29H34N6O4
- Molecular Weight
- 530.2641536 g/mol
- Structure
-
- IUPAC Name
- 1-methyl-N-[(1S)-1-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-5-(prop-2-enoylamino)pentyl]imidazole-4-carboxamide
- InChI
- InChI=1S/C29H34N6O4/c1-3-26(36)30-14-7-6-13-24(32-27(37)25-19-33(2)20-31-25)29(39)35-17-15-34(16-18-35)28(38)23-12-8-10-21-9-4-5-11-22(21)23/h3-5,8-12,19-20,24H,1,6-7,13-18H2,2H3,(H,30,36)(H,32,37)/t24-/m0/s1
- InChI Key
- GSGXSONGNSUYSL-DEOSSOPVSA-N
- Canonical SMILES
- C=CC(=O)NCCCC[C@H](NC(=O)c1cn(C)cn1)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
530.2641536 g/mol
Computed by RDKit
- logP
-
1.99
Computed by ALOGPS
- logS
-
-4.42
Computed by ALOGPS
- Heavy Atom Count
-
39
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
10
Computed by RDKit
- Topological Polar Surface Area
-
116.64 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
|---|
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.