N-[(5S)-5-[[5-(dimethylamino)-1-naphthyl]sulfonylamino]-6-[4-(6-methyl-2-pyridyl)piperazin-1-yl]-6-oxo-hexyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI004353
- Name
- N-[(5S)-5-[[5-(dimethylamino)-1-naphthyl]sulfonylamino]-6-[4-(6-methyl-2-pyridyl)piperazin-1-yl]-6-oxo-hexyl]prop-2-enamide
- Molecular Formula
- C31H40N6O4S
- Molecular Weight
- 592.28 g/mol
- Structure
-
- IUPAC Name
- N-[(5S)-5-[[5-(dimethylamino)-1-naphthyl]sulfonylamino]-6-[4-(6-methyl-2-pyridyl)piperazin-1-yl]-6-oxo-hexyl]prop-2-enamide
- InChI
- InChI=1S/C31H40N6O4S/c1-5-30(38)32-18-7-6-14-26(31(39)37-21-19-36(20-22-37)29-17-8-11-23(2)33-29)34-42(40,41)28-16-10-12-24-25(28)13-9-15-27(24)35(3)4/h5,8-13,15-17,26,34H,1,6-7,14,18-22H2,2-4H3,(H,32,38)/t26-/m0/s1
- InChI Key
- NXCKSAMCTRLBIK-SANMLTNESA-N
- Canonical SMILES
- C=CC(=O)NCCCC[C@H](NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)N1CCN(c2cccc(C)n2)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
592.28 g/mol
Computed by RDKit
- logP
-
2.88
Computed by ALOGPS
- logS
-
-4.4
Computed by ALOGPS
- Heavy Atom Count
-
42
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
12
Computed by RDKit
- Topological Polar Surface Area
-
114.95 Å2
Computed by RDKit
3D Structure
Show Warhead
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | 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.