| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3815111
Max Phase: Preclinical
Molecular Formula: C25H27N3O2
Molecular Weight: 401.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC1=NC2C(C)=CC(C)=NN2C1Cc1ccc(-c2ccccc2C(=O)O)cc1
Standard InChI: InChI=1S/C25H27N3O2/c1-4-7-22-23(28-24(26-22)16(2)14-17(3)27-28)15-18-10-12-19(13-11-18)20-8-5-6-9-21(20)25(29)30/h5-6,8-14,23-24H,4,7,15H2,1-3H3,(H,29,30)
Standard InChI Key: RSSZOEFGMIZGSL-UHFFFAOYSA-N
Associated Targets(non-human)
Peptide deformylase 311 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: 401.51 | Molecular Weight (Monoisotopic): 401.2103 | AlogP: 5.18 | #Rotatable Bonds: 6 |
| Polar Surface Area: 65.26 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.69 | CX Basic pKa: 4.13 | CX LogP: 4.74 | CX LogD: 2.17 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.73 | Np Likeness Score: -0.06 |
References
| 1. Khan FA, Patil RH, Shinde DB, Sangshetti JN.. (2016) Bacterial Peptide deformylase inhibition of cyano substituted biaryl analogs: Synthesis, in vitro biological evaluation, molecular docking study and in silico ADME prediction., 24 (16): [PMID:27269198] [10.1016/j.bmc.2016.05.051] |
Source
Source(1):