ID: ALA4741982
Chembl Id: CHEMBL4741982
PubChem CID: 162645495
Max Phase: Preclinical
Molecular Formula: C20H21N3O6
Molecular Weight: 399.40
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1cc(OC)cc(N2CCN(C(=O)c3ccc(C=O)c([N+](=O)[O-])c3)CC2)c1
Standard InChI: InChI=1S/C20H21N3O6/c1-28-17-10-16(11-18(12-17)29-2)21-5-7-22(8-6-21)20(25)14-3-4-15(13-24)19(9-14)23(26)27/h3-4,9-13H,5-8H2,1-2H3
Standard InChI Key: RKNDTDLPDTWTCF-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 399.40 | Molecular Weight (Monoisotopic): 399.1430 | AlogP: 2.39 | #Rotatable Bonds: 6 |
| Polar Surface Area: 102.22 | Molecular Species: NEUTRAL | HBA: 7 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.45 | CX LogP: 2.35 | CX LogD: 2.35 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.42 | Np Likeness Score: -1.27 |
| 1. Povedano JM,Rallabandi R,Bai X,Ye X,Liou J,Chen H,Kim J,Xie Y,Posner B,Rice L,De Brabander JK,McFadden DG. (2020) A Multipronged Approach Establishes Covalent Modification of β-Tubulin as the Mode of Action of Benzamide Anti-cancer Toxins., 63 (22): [PMID:33180487] [10.1021/acs.jmedchem.0c01482] |
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