[2-[3-amino-4-(4-methylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate
Inhibitor information
- CovInDB Inhibitor
- CI007168
- Name
- [2-[3-amino-4-(4-methylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate
- Molecular Formula
- C32H38N8O4
- Molecular Weight
- 598.3016017 g/mol
- Structure
-
- IUPAC Name
- [2-[3-amino-4-(4-methylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate
- InChI
- InChI=1S/C32H38N8O4/c1-6-27(41)34-21-8-7-9-23(18-21)44-29-24-12-13-40(20-43-30(42)32(2,3)4)28(24)36-31(37-29)35-22-10-11-26(25(33)19-22)39-16-14-38(5)15-17-39/h6-13,18-19H,1,14-17,20,33H2,2-5H3,(H,34,41)(H,35,36,37)
- InChI Key
- BSKIDONSSOJYMR-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(N)c3)nc3c2ccn3COC(=O)C(C)(C)C)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
598.3016017 g/mol
Computed by RDKit
- logP
-
4.78
Computed by ALOGPS
- logS
-
-4.51
Computed by ALOGPS
- Heavy Atom Count
-
44
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
11
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
9
Computed by RDKit
- Topological Polar Surface Area
-
139.87 Å2
Computed by RDKit
3D Structure
targets
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bioactivity
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ADMET
| Activity Type | Relation | Value | Unit | Assay | Reference |
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.