| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3402794
Max Phase: Preclinical
Molecular Formula: C25H16Cl2N4O2
Molecular Weight: 475.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(C(=O)Nc2nnc(-c3cc(Cl)ccc3Cl)o2)c(-c2ccccc2)nc2ccccc12
Standard InChI: InChI=1S/C25H16Cl2N4O2/c1-14-17-9-5-6-10-20(17)28-22(15-7-3-2-4-8-15)21(14)23(32)29-25-31-30-24(33-25)18-13-16(26)11-12-19(18)27/h2-13H,1H3,(H,29,31,32)
Standard InChI Key: YOWWPSKZAUWZAH-UHFFFAOYSA-N
Associated Targets(non-human)
Bacillus anthracis 2936 Activities
Yersinia pestis 750 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Staphylococcus aureus 210822 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Escherichia coli 133304 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: 475.34 | Molecular Weight (Monoisotopic): 474.0650 | AlogP: 6.82 | #Rotatable Bonds: 4 |
| Polar Surface Area: 80.91 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.15 | CX Basic pKa: 3.75 | CX LogP: 6.67 | CX LogD: 6.66 |
| Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.31 | Np Likeness Score: -1.61 |
References
| 1. Kim A, Wolf NM, Zhu T, Johnson ME, Deng J, Cook JL, Fung LW.. (2015) Identification of Bacillus anthracis PurE inhibitors with antimicrobial activity., 23 (7): [PMID:25737087] [10.1016/j.bmc.2015.02.016] |
Source
Source(1):