N-[2-[2-(dimethylamino)ethyl-methyl-amino]-5-(1H-indazol-3-ylamino)phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI004022
- Name
- N-[2-[2-(dimethylamino)ethyl-methyl-amino]-5-(1H-indazol-3-ylamino)phenyl]prop-2-enamide
- Molecular Formula
- C21H26N6O
- Molecular Weight
- 378.22 g/mol
- Structure
-
- IUPAC Name
- N-[2-[2-(dimethylamino)ethyl-methyl-amino]-5-(1H-indazol-3-ylamino)phenyl]prop-2-enamide
- InChI
- InChI=1S/C21H26N6O/c1-5-20(28)23-18-14-15(10-11-19(18)27(4)13-12-26(2)3)22-21-16-8-6-7-9-17(16)24-25-21/h5-11,14H,1,12-13H2,2-4H3,(H,23,28)(H2,22,24,25)
- InChI Key
- MLUSPHXLWLGAGE-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cc(Nc2n[nH]c3ccccc23)ccc1N(C)CCN(C)C
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
378.22 g/mol
Computed by RDKit
- logP
-
3.28
Computed by ALOGPS
- logS
-
-3.95
Computed by ALOGPS
- Heavy Atom Count
-
28
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
8
Computed by RDKit
- Topological Polar Surface Area
-
76.29 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
Similar Natural compounds
No similar natural compounds found for this inhibitor.