N-[11-amino-6-[(E)-3-methoxyprop-2-enoyl]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),2,4,6,8(12),9-hexaen-9-yl]-2-methyl-propanamide
Inhibitor information
- CovInDB Inhibitor
- CI004509
- Name
- N-[11-amino-6-[(E)-3-methoxyprop-2-enoyl]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),2,4,6,8(12),9-hexaen-9-yl]-2-methyl-propanamide
- Molecular Formula
- C18H18N4O3
- Molecular Weight
- 338.14 g/mol
- Structure
-
- IUPAC Name
- N-[11-amino-6-[(E)-3-methoxyprop-2-enoyl]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),2,4,6,8(12),9-hexaen-9-yl]-2-methyl-propanamide
- InChI
- InChI=1S/C18H18N4O3/c1-9(2)18(24)22-13-7-11(19)16-15-10(8-20-16)6-12(21-17(13)15)14(23)4-5-25-3/h4-9H,19H2,1-3H3,(H,22,24)/b5-4+
- InChI Key
- OKZVXALNOKYCRL-SNAWJCMRSA-N
- Canonical SMILES
- CO/C=C/C(=O)c1cc2c3c(c(N)cc(NC(=O)C(C)C)c3n1)N=C2
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
338.14 g/mol
Computed by RDKit
- logP
-
2.43
Computed by ALOGPS
- logS
-
-3.85
Computed by ALOGPS
- Heavy Atom Count
-
25
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
106.67 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.