ID: ALA2447939
Chembl Id: CHEMBL2447939
Cas Number: 72629-94-8
PubChem CID: 3018355
Product Number: P344907
Max Phase: Preclinical
Molecular Formula: C13HF25O2
Molecular Weight: 664.10
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
Standard InChI: InChI=1S/C13HF25O2/c14-2(15,1(39)40)3(16,17)4(18,19)5(20,21)6(22,23)7(24,25)8(26,27)9(28,29)10(30,31)11(32,33)12(34,35)13(36,37)38/h(H,39,40)
Standard InChI Key: LVDGGZAZAYHXEY-UHFFFAOYSA-N
| 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: 664.10 | Molecular Weight (Monoisotopic): 663.9577 | AlogP: 7.62 | #Rotatable Bonds: 11 |
| Polar Surface Area: 37.30 | Molecular Species: ACID | HBA: 1 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: -5.20 | CX Basic pKa: | CX LogP: 8.62 | CX LogD: 5.09 |
| Aromatic Rings: 0 | Heavy Atoms: 40 | QED Weighted: 0.23 | Np Likeness Score: -0.15 |
| 1. Unpublished dataset, |
Source(1):
