ID: ALA1577867
Chembl Id: CHEMBL1577867
Cas Number: 54902-23-7
PubChem CID: 724058
Max Phase: Preclinical
Molecular Formula: C10H7Cl2NO3
Molecular Weight: 260.08
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)C(NC(=O)c1ccccc1)=C(Cl)Cl
Standard InChI: InChI=1S/C10H7Cl2NO3/c11-8(12)7(10(15)16)13-9(14)6-4-2-1-3-5-6/h1-5H,(H,13,14)(H,15,16)
Standard InChI Key: NXZZZPFIONENKC-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: Small molecule | 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: 260.08 | Molecular Weight (Monoisotopic): 258.9803 | AlogP: 2.15 | #Rotatable Bonds: 3 |
| Polar Surface Area: 66.40 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.83 | CX Basic pKa: ┄ | CX LogP: 1.80 | CX LogD: -1.69 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.82 | Np Likeness Score: -0.68 |
| 1. PubChem BioAssay data set, |
Source(1):
