ID: ALA345249
Cas Number: 353-55-9
PubChem CID: 67708
Max Phase: Preclinical
Molecular Formula: CBr2ClF
Molecular Weight: 226.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: FC(Cl)(Br)Br
Standard InChI: InChI=1S/CBr2ClF/c2-1(3,4)5
Standard InChI Key: HEDKQVNHJZBFQR-UHFFFAOYSA-N
Molfile:
RDKit 2D
5 4 0 0 0 0 0 0 0 0999 V2000
1.0542 -5.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9667 -5.3042 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.2417 -5.2792 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.0542 -5.9042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.0542 -4.6167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 1 1 0
4 1 1 0
5 1 1 0
M END| 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: 226.27 | Molecular Weight (Monoisotopic): 223.8039 | AlogP: 2.60 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 0.00 | Molecular Species: ┄ | HBA: ┄ | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): ┄ | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.01 | CX LogD: 3.01 |
| Aromatic Rings: ┄ | Heavy Atoms: 5 | QED Weighted: 0.56 | Np Likeness Score: -0.93 |
| 1. Benigni R, Cotta-Ramusino M, Giorgi F, Gallo G.. (1995) Molecular similarity matrices and quantitative structure-activity relationships: a case study with methodological implications., 38 (4): [PMID:7861411] [10.1021/jm00004a009] |
Source(1):