| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA372151
Max Phase: Preclinical
Molecular Formula: C25H16F3NO4
Molecular Weight: 451.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1O/C(=C(/C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)C(O)=C1c1ccccc1
Standard InChI: InChI=1S/C25H16F3NO4/c26-25(27,28)17-12-7-13-18(14-17)29-23(31)20(16-10-5-2-6-11-16)22-21(30)19(24(32)33-22)15-8-3-1-4-9-15/h1-14,30H,(H,29,31)/b22-20+
Standard InChI Key: IOCUZDFEPRWBAL-LSDHQDQOSA-N
Associated Targets(non-human)
UDP-N-acetylmuramate--L-alanine ligase 45 Activities
Molecule Features
| 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 |
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: 451.40 | Molecular Weight (Monoisotopic): 451.1031 | AlogP: 5.58 | #Rotatable Bonds: 4 |
| Polar Surface Area: 75.63 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 5.74 | CX Basic pKa: | CX LogP: 5.16 | CX LogD: 3.50 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.40 | Np Likeness Score: -0.19 |
References
| 1. Antane S, Caufield CE, Hu W, Keeney D, Labthavikul P, Morris K, Naughton SM, Petersen PJ, Rasmussen BA, Singh G, Yang Y.. (2006) Pulvinones as bacterial cell wall biosynthesis inhibitors., 16 (1): [PMID:16216496] [10.1016/j.bmcl.2005.09.021] |
Source
Source(1):