ID: ALA4759390
Chembl Id: CHEMBL4759390
PubChem CID: 162658953
Max Phase: Preclinical
Molecular Formula: C18H17BrCl2N2O
Molecular Weight: 428.16
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(Br)c(Cl)c2)CC1
Standard InChI: InChI=1S/C18H17BrCl2N2O/c1-12-2-4-14(20)11-17(12)22-6-8-23(9-7-22)18(24)13-3-5-15(19)16(21)10-13/h2-5,10-11H,6-9H2,1H3
Standard InChI Key: FABWYGOMXPGWMM-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: 428.16 | Molecular Weight (Monoisotopic): 425.9901 | AlogP: 5.03 | #Rotatable Bonds: 2 |
| Polar Surface Area: 23.55 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.77 | CX LogP: 5.50 | CX LogD: 5.50 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.67 | Np Likeness Score: -1.88 |
| 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] |
Source(1):
