| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1091941
Max Phase: Preclinical
Molecular Formula: C18H18Br2N2O3
Molecular Weight: 470.16
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C(=O)NCC(C)/N=C/c2cc(Br)cc(Br)c2O)c(O)c1
Standard InChI: InChI=1S/C18H18Br2N2O3/c1-10-3-4-14(16(23)5-10)18(25)22-8-11(2)21-9-12-6-13(19)7-15(20)17(12)24/h3-7,9,11,23-24H,8H2,1-2H3,(H,22,25)/b21-9+
Standard InChI Key: MJWZGZVGZZAVJN-ZVBGSRNCSA-N
Associated Targets(non-human)
3-oxoacyl-[acyl-carrier-protein] synthase 3 287 Activities
Escherichia coli 133304 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Pseudomonas aeruginosa 123386 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Bacillus subtilis 32866 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 |
|---|
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: 470.16 | Molecular Weight (Monoisotopic): 467.9684 | AlogP: 4.17 | #Rotatable Bonds: 5 |
| Polar Surface Area: 81.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.08 | CX Basic pKa: 4.58 | CX LogP: 5.31 | CX LogD: 4.79 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.57 | Np Likeness Score: -0.68 |
References
| 1. Cheng K, Zheng QZ, Hou J, Zhou Y, Liu CH, Zhao J, Zhu HL.. (2010) Synthesis, molecular modeling and biological evaluation of PSB as targeted antibiotics., 18 (7): [PMID:20304657] [10.1016/j.bmc.2010.02.052] |
Source
Source(1):