(E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-piperidyl]-5-methoxy-2-methyl-phenyl]but-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI007045
- Name
- (E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-piperidyl]-5-methoxy-2-methyl-phenyl]but-2-enamide
- Molecular Formula
- C29H31ClN6O2
- Molecular Weight
- 530.2197019 g/mol
- Structure
-
- IUPAC Name
- (E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-piperidyl]-5-methoxy-2-methyl-phenyl]but-2-enamide
- InChI
- InChI=1S/C29H31ClN6O2/c1-4-8-27(37)34-24-14-26(38-3)25(13-18(24)2)36-12-7-9-19(17-36)33-29-32-16-22(30)28(35-29)21-15-31-23-11-6-5-10-20(21)23/h4-6,8,10-11,13-16,19,31H,7,9,12,17H2,1-3H3,(H,34,37)(H,32,33,35)/b8-4+/t19-/m1/s1
- InChI Key
- ONZGVILAYLHELC-RRGNZLCHSA-N
- Canonical SMILES
- C/C=C/C(=O)Nc1cc(OC)c(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1C
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
530.2197019 g/mol
Computed by RDKit
- logP
-
5.88
Computed by ALOGPS
- logS
-
-5.23
Computed by ALOGPS
- Heavy Atom Count
-
38
Computed by RDKit
- Ring Count
-
5
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
-
95.17 Å2
Computed by RDKit
3D Structure
targets
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selectivity
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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.