N-[(1S)-1-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-5-(prop-2-enoylamino)pentyl]adamantane-2-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI007543
- Name
- N-[(1S)-1-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-5-(prop-2-enoylamino)pentyl]adamantane-2-carboxamide
- Molecular Formula
- C35H44N4O4
- Molecular Weight
- 584.3362559 g/mol
- Structure
-
- IUPAC Name
- N-[(1S)-1-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-5-(prop-2-enoylamino)pentyl]adamantane-2-carboxamide
- InChI
- InChI=1S/C35H44N4O4/c1-2-31(40)36-13-6-5-12-30(37-33(41)32-26-19-23-18-24(21-26)22-27(32)20-23)35(43)39-16-14-38(15-17-39)34(42)29-11-7-9-25-8-3-4-10-28(25)29/h2-4,7-11,23-24,26-27,30,32H,1,5-6,12-22H2,(H,36,40)(H,37,41)/t23?,24?,26?,27?,30-,32?/m0/s1
- InChI Key
- AXIOLHZJJQPKPW-DGYJJALDSA-N
- Canonical SMILES
- C=CC(=O)NCCCC[C@H](NC(=O)C1C2CC3CC(C2)CC1C3)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
584.3362559 g/mol
Computed by RDKit
- logP
-
4.0
Computed by ALOGPS
- logS
-
-5.15
Computed by ALOGPS
- Heavy Atom Count
-
43
Computed by RDKit
- Ring Count
-
7
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
4
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
10
Computed by RDKit
- Topological Polar Surface Area
-
98.82 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.