| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3425699
Max Phase: Preclinical
Molecular Formula: C27H27ClN4O2
Molecular Weight: 474.99
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)NCCNc1nc(/C=C/c2ccc(Cl)cc2)nc2cc3ccccc3cc12
Standard InChI: InChI=1S/C27H27ClN4O2/c1-27(2,3)34-26(33)30-15-14-29-25-22-16-19-6-4-5-7-20(19)17-23(22)31-24(32-25)13-10-18-8-11-21(28)12-9-18/h4-13,16-17H,14-15H2,1-3H3,(H,30,33)(H,29,31,32)/b13-10+
Standard InChI Key: VVMMKHDHZNZYED-JLHYYAGUSA-N
Associated Targets(non-human)
Cell division protein ftsZ 97 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: 474.99 | Molecular Weight (Monoisotopic): 474.1823 | AlogP: 6.54 | #Rotatable Bonds: 6 |
| Polar Surface Area: 76.14 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.07 | CX LogP: 6.89 | CX LogD: 6.89 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.24 | Np Likeness Score: -0.93 |
References
| 1. Nepomuceno GM, Chan KM, Huynh V, Martin KS, Moore JT, O'Brien TE, Pollo LA, Sarabia FJ, Tadeus C, Yao Z, Anderson DE, Ames JB, Shaw JT.. (2015) Synthesis and Evaluation of Quinazolines as Inhibitors of the Bacterial Cell Division Protein FtsZ., 6 (3): [PMID:25815151] [10.1021/ml500497s] |
Source
Source(1):