N-[(1S)-1-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-5-(prop-2-enoylamino)pentyl]pyridine-4-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI007539
- Name
- N-[(1S)-1-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-5-(prop-2-enoylamino)pentyl]pyridine-4-carboxamide
- Molecular Formula
- C30H33N5O4
- Molecular Weight
- 527.2532545 g/mol
- Structure
-
- IUPAC Name
- N-[(1S)-1-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-5-(prop-2-enoylamino)pentyl]pyridine-4-carboxamide
- InChI
- InChI=1S/C30H33N5O4/c1-2-27(36)32-15-6-5-12-26(33-28(37)23-13-16-31-17-14-23)30(39)35-20-18-34(19-21-35)29(38)25-11-7-9-22-8-3-4-10-24(22)25/h2-4,7-11,13-14,16-17,26H,1,5-6,12,15,18-21H2,(H,32,36)(H,33,37)/t26-/m0/s1
- InChI Key
- BTUOFIZGMJCRPO-SANMLTNESA-N
- Canonical SMILES
- C=CC(=O)NCCCC[C@H](NC(=O)c1ccncc1)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
527.2532545 g/mol
Computed by RDKit
- logP
-
2.31
Computed by ALOGPS
- logS
-
-4.41
Computed by ALOGPS
- Heavy Atom Count
-
39
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
10
Computed by RDKit
- Topological Polar Surface Area
-
111.71 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.