ID: ALA156560
Cas Number: 109-70-6
PubChem CID: 8006
Product Number: W12434, Order Now?
Max Phase: Preclinical
Molecular Formula: C3H6BrCl
Molecular Weight: 157.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: ClCCCBr
Standard InChI: InChI=1S/C3H6BrCl/c4-2-1-3-5/h1-3H2
Standard InChI Key: MFESCIUQSIBMSM-UHFFFAOYSA-N
Molfile:
RDKit 2D
5 4 0 0 0 0 0 0 0 0999 V2000
3.3125 -1.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.2292 -1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.2750 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7917 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7542 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 5 1 0
3 4 1 0
4 1 1 0
5 3 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: 157.44 | Molecular Weight (Monoisotopic): 155.9341 | AlogP: 2.01 | #Rotatable Bonds: 2 |
| 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: 1.75 | CX LogD: 1.75 |
| Aromatic Rings: ┄ | Heavy Atoms: 5 | QED Weighted: 0.54 | Np Likeness Score: -0.23 |
| 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):