2-chloro-5-nitro-N-[2-(p-tolyl)benzotriazol-5-yl]benzamide
Inhibitor information
- CovInDB Inhibitor
- CI008082
- Name
- 2-chloro-5-nitro-N-[2-(p-tolyl)benzotriazol-5-yl]benzamide
- Molecular Formula
- C20H14ClN5O3
- Molecular Weight
- 407.078517 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-5-nitro-N-[2-(p-tolyl)benzotriazol-5-yl]benzamide
- InChI
- InChI=1S/C20H14ClN5O3/c1-12-2-5-14(6-3-12)25-23-18-9-4-13(10-19(18)24-25)22-20(27)16-11-15(26(28)29)7-8-17(16)21/h2-11H,1H3,(H,22,27)
- InChI Key
- XGSIQFITHSRNIR-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(-n2nc3ccc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)cc3n2)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
407.078517 g/mol
Computed by RDKit
- logP
-
4.41
Computed by ALOGPS
- logS
-
-4.88
Computed by ALOGPS
- Heavy Atom Count
-
29
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
4
Computed by RDKit
- Topological Polar Surface Area
-
102.95 Å2
Computed by RDKit
3D Structure
targets
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bioactivity
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ADMET
| Activity Type | Relation | Value | Unit | Assay | Reference |
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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.