N-[3-[[2-[4-(4-methylpiperazin-1-yl)-3-nitro-anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI007163
- Name
- N-[3-[[2-[4-(4-methylpiperazin-1-yl)-3-nitro-anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
- Molecular Formula
- C26H26N8O4
- Molecular Weight
- 514.2077013 g/mol
- Structure
-
- IUPAC Name
- N-[3-[[2-[4-(4-methylpiperazin-1-yl)-3-nitro-anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
- InChI
- InChI=1S/C26H26N8O4/c1-3-23(35)28-17-5-4-6-19(15-17)38-25-20-9-10-27-24(20)30-26(31-25)29-18-7-8-21(22(16-18)34(36)37)33-13-11-32(2)12-14-33/h3-10,15-16H,1,11-14H2,2H3,(H,28,35)(H2,27,29,30,31)
- InChI Key
- OQKZCHBURWTIEB-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c([N+](=O)[O-])c3)nc3[nH]ccc23)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
514.2077013 g/mol
Computed by RDKit
- logP
-
4.14
Computed by ALOGPS
- logS
-
-4.19
Computed by ALOGPS
- Heavy Atom Count
-
38
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
9
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
8
Computed by RDKit
- Topological Polar Surface Area
-
141.55 Å2
Computed by RDKit
3D Structure
targets
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bioactivity
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ADMET
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.