| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3814850
Max Phase: Preclinical
Molecular Formula: C24H21ClN6
Molecular Weight: 428.93
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCc1nc2ccc(Cl)cc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
Standard InChI: InChI=1S/C24H21ClN6/c1-2-5-23-26-21-13-12-18(25)14-22(21)31(23)15-16-8-10-17(11-9-16)19-6-3-4-7-20(19)24-27-29-30-28-24/h3-4,6-14H,2,5,15H2,1H3,(H,27,28,29,30)
Standard InChI Key: WFKCZFPGYRNFCQ-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: 428.93 | Molecular Weight (Monoisotopic): 428.1516 | AlogP: 5.54 | #Rotatable Bonds: 6 |
| Polar Surface Area: 72.28 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.22 | CX Basic pKa: 5.68 | CX LogP: 4.55 | CX LogD: 4.40 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.39 | Np Likeness Score: -1.69 |
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):