1-[4-[[[5-[3-(2-naphthyloxy)azetidine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-1-piperidyl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI007998
- Name
- 1-[4-[[[5-[3-(2-naphthyloxy)azetidine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-1-piperidyl]prop-2-en-1-one
- Molecular Formula
- C29H30N6O3
- Molecular Weight
- 510.2379388 g/mol
- Structure
-
- IUPAC Name
- 1-[4-[[[5-[3-(2-naphthyloxy)azetidine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-1-piperidyl]prop-2-en-1-one
- InChI
- InChI=1S/C29H30N6O3/c1-2-25(36)34-11-9-19(10-12-34)14-30-27-26-24(15-31-28(26)33-18-32-27)29(37)35-16-23(17-35)38-22-8-7-20-5-3-4-6-21(20)13-22/h2-8,13,15,18-19,23H,1,9-12,14,16-17H2,(H2,30,31,32,33)
- InChI Key
- JQEDEQAGAOVIPS-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCC(CNc2ncnc3[nH]cc(C(=O)N4CC(Oc5ccc6ccccc6c5)C4)c23)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
510.2379388 g/mol
Computed by RDKit
- logP
-
3.74
Computed by ALOGPS
- logS
-
-4.47
Computed by ALOGPS
- Heavy Atom Count
-
38
Computed by RDKit
- Ring Count
-
6
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
103.45 Å2
Computed by RDKit
3D Structure
targets
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bioactivity
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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.