N-[3-[4-[4-[(1,3-dioxoisoindolin-2-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI006579
- Name
- N-[3-[4-[4-[(1,3-dioxoisoindolin-2-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
- Molecular Formula
- C30H22N6O3
- Molecular Weight
- 514.1753386 g/mol
- Structure
-
- IUPAC Name
- N-[3-[4-[4-[(1,3-dioxoisoindolin-2-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C30H22N6O3/c1-2-25(37)34-21-7-5-6-19(14-21)24-15-31-27-26(24)28(33-17-32-27)35-20-12-10-18(11-13-20)16-36-29(38)22-8-3-4-9-23(22)30(36)39/h2-15,17H,1,16H2,(H,34,37)(H2,31,32,33,35)
- InChI Key
- CBHNKMDPARMMCD-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(-c2c[nH]c3ncnc(Nc4ccc(CN5C(=O)c6ccccc6C5=O)cc4)c23)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
514.1753386 g/mol
Computed by RDKit
- logP
-
4.944
Computed by ALOGPS
- logS
-
-7.826
Computed by ALOGPS
- Heavy Atom Count
-
39
Computed by RDKit
- Ring Count
-
6
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
120.08 Å2
Computed by RDKit
3D Structure
targets
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ADMET
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reactivity
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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.