ID: ALA4299695
Max Phase: Preclinical
Molecular Formula: C25H24FNO4
Molecular Weight: 421.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CC(O)CC(O)C=Cc1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1
Standard InChI: InChI=1S/C25H24FNO4/c26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31/h1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31)
Standard InChI Key: VGYFMXBACGZSIL-UHFFFAOYSA-N
Molecule Features
| Natural Product: Yes | 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 421.47 | Molecular Weight (Monoisotopic): 421.1689 | AlogP: 4.52 | #Rotatable Bonds: 8 |
| Polar Surface Area: 90.65 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.13 | CX Basic pKa: 4.86 | CX LogP: 2.92 | CX LogD: 0.89 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.50 | Np Likeness Score: 0.25 |
References
| 1. Zimmermann M, Zimmermann-Kogadeeva M, Wegmann R, Goodman AL.. (2019) Mapping human microbiome drug metabolism by gut bacteria and their genes., 570 (7762): [PMID:31158845] [10.1038/s41586-019-1291-3] |
Source
Source(1):