| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3126155
Max Phase: Preclinical
Molecular Formula: C18H23F3N4O2
Molecular Weight: 384.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)c1cc2[nH]c(C3CCCCC3)nc2cc1NC(=O)OCC(F)(F)F
Standard InChI: InChI=1S/C18H23F3N4O2/c1-25(2)15-9-13-12(22-16(23-13)11-6-4-3-5-7-11)8-14(15)24-17(26)27-10-18(19,20)21/h8-9,11H,3-7,10H2,1-2H3,(H,22,23)(H,24,26)
Standard InChI Key: JJDIYGXAPQNXAW-UHFFFAOYSA-N
Associated Targets(non-human)
Cell division protein FtsZ 54 Activities
Vero 26788 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Mycobacterium tuberculosis 203094 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 384.40 | Molecular Weight (Monoisotopic): 384.1773 | AlogP: 4.79 | #Rotatable Bonds: 4 |
| Polar Surface Area: 70.25 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.46 | CX Basic pKa: 6.63 | CX LogP: 4.42 | CX LogD: 4.35 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.80 | Np Likeness Score: -1.52 |
References
| 1. Awasthi D, Kumar K, Knudson SE, Slayden RA, Ojima I.. (2013) SAR studies on trisubstituted benzimidazoles as inhibitors of Mtb FtsZ for the development of novel antitubercular agents., 56 (23): [PMID:24266862] [10.1021/jm401468w] |
Source
Source(1):