1-[(3S)-3-[4-amino-5-(3-quinolyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI008346
- Name
- 1-[(3S)-3-[4-amino-5-(3-quinolyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
- Molecular Formula
- C22H20N6O
- Molecular Weight
- 384.1698593 g/mol
- Structure
-
- IUPAC Name
- 1-[(3S)-3-[4-amino-5-(3-quinolyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
- InChI
- InChI=1S/C22H20N6O/c1-2-19(29)27-8-7-16(11-27)28-12-17(20-21(23)25-13-26-22(20)28)15-9-14-5-3-4-6-18(14)24-10-15/h2-6,9-10,12-13,16H,1,7-8,11H2,(H2,23,25,26)/t16-/m0/s1
- InChI Key
- IQJPWAAWPFBLPZ-INIZCTEOSA-N
- Canonical SMILES
- C=CC(=O)N1CC[C@H](n2cc(-c3cnc4ccccc4c3)c3c(N)ncnc32)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
384.1698593 g/mol
Computed by RDKit
- logP
-
2.33
Computed by ALOGPS
- logS
-
-3.83
Computed by ALOGPS
- Heavy Atom Count
-
29
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
3
Computed by RDKit
- Topological Polar Surface Area
-
89.93 Å2
Computed by RDKit
3D Structure
targets
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selectivity
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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.