| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1089884
Max Phase: Preclinical
Molecular Formula: C17H16BrIN2O3
Molecular Weight: 503.13
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(CNC(=O)c1cc(Br)ccc1O)/N=C/c1cc(I)ccc1O
Standard InChI: InChI=1S/C17H16BrIN2O3/c1-10(20-9-11-6-13(19)3-5-15(11)22)8-21-17(24)14-7-12(18)2-4-16(14)23/h2-7,9-10,22-23H,8H2,1H3,(H,21,24)/b20-9+
Standard InChI Key: ZYJAYPYOIZRNGL-AWQFTUOYSA-N
Associated Targets(non-human)
3-oxoacyl-[acyl-carrier-protein] synthase 3 287 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: 503.13 | Molecular Weight (Monoisotopic): 501.9389 | AlogP: 3.70 | #Rotatable Bonds: 5 |
| Polar Surface Area: 81.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.68 | CX Basic pKa: 4.55 | CX LogP: 4.96 | CX LogD: 4.76 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.43 | Np Likeness Score: -1.06 |
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):