3-(1H-indazol-3-yl)-N-[[1-[(1R,2R)-2-methoxycyclohexyl]triazol-4-yl]methyl]-5-(prop-2-enoylamino)benzamide
Inhibitor information
- CovInDB Inhibitor
- CI007948
- Name
- 3-(1H-indazol-3-yl)-N-[[1-[(1R,2R)-2-methoxycyclohexyl]triazol-4-yl]methyl]-5-(prop-2-enoylamino)benzamide
- Molecular Formula
- C27H29N7O3
- Molecular Weight
- 499.2331878 g/mol
- Structure
-
- IUPAC Name
- 3-(1H-indazol-3-yl)-N-[[1-[(1R,2R)-2-methoxycyclohexyl]triazol-4-yl]methyl]-5-(prop-2-enoylamino)benzamide
- InChI
- InChI=1S/C27H29N7O3/c1-3-25(35)29-19-13-17(26-21-8-4-5-9-22(21)31-32-26)12-18(14-19)27(36)28-15-20-16-34(33-30-20)23-10-6-7-11-24(23)37-2/h3-5,8-9,12-14,16,23-24H,1,6-7,10-11,15H2,2H3,(H,28,36)(H,29,35)(H,31,32)/t23-,24-/m1/s1
- InChI Key
- MFUGWMODLTYDTQ-DNQXCXABSA-N
- Canonical SMILES
- C=CC(=O)Nc1cc(C(=O)NCc2cn([C@@H]3CCCC[C@H]3OC)nn2)cc(-c2n[nH]c3ccccc23)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
499.2331878 g/mol
Computed by RDKit
- logP
-
3.44
Computed by ALOGPS
- logS
-
-4.88
Computed by ALOGPS
- Heavy Atom Count
-
37
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
8
Computed by RDKit
- Topological Polar Surface Area
-
126.82 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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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.