| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA261637
Max Phase: Preclinical
Molecular Formula: C18H18ClN3O2
Molecular Weight: 343.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1cc(OCCCn2ccnc2)ccn1Cc1ccccc1Cl
Standard InChI: InChI=1S/C18H18ClN3O2/c19-17-5-2-1-4-15(17)13-22-9-6-16(12-18(22)23)24-11-3-8-21-10-7-20-14-21/h1-2,4-7,9-10,12,14H,3,8,11,13H2
Standard InChI Key: RHMVLKZRKSFURU-UHFFFAOYSA-N
Associated Targets(non-human)
Enoyl-[acyl-carrier-protein] reductase [NADH] 35 Activities
Bacillus anthracis 2936 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 343.81 | Molecular Weight (Monoisotopic): 343.1088 | AlogP: 3.22 | #Rotatable Bonds: 7 |
| Polar Surface Area: 49.05 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.53 | CX LogP: 2.25 | CX LogD: 2.21 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.62 | Np Likeness Score: -1.86 |
References
| 1. Tipparaju SK, Joyasawal S, Forrester S, Mulhearn DC, Pegan S, Johnson ME, Mesecar AD, Kozikowski AP.. (2008) Design and synthesis of 2-pyridones as novel inhibitors of the Bacillus anthracis enoyl-ACP reductase., 18 (12): [PMID:18499454] [10.1016/j.bmcl.2008.05.004] |
Source
Source(1):