| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1796228
Max Phase: Preclinical
Molecular Formula: C22H29F3N4O4
Molecular Weight: 470.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCCCN1C(=O)Nc1ccc(C(F)(F)F)cc1
Standard InChI: InChI=1S/C22H29F3N4O4/c23-22(24,25)18-7-9-19(10-8-18)26-21(32)29-12-4-3-11-28(29)20(31)17(14-27(33)15-30)13-16-5-1-2-6-16/h7-10,15-17,33H,1-6,11-14H2,(H,26,32)/t17-/m1/s1
Standard InChI Key: ODFNGAHCYAILPL-QGZVFWFLSA-N
Associated Targets(non-human)
Peptide deformylase 311 Activities
Streptococcus pneumoniae 31063 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Haemophilus influenzae 8812 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Moraxella catarrhalis 3334 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: 470.49 | Molecular Weight (Monoisotopic): 470.2141 | AlogP: 4.12 | #Rotatable Bonds: 7 |
| Polar Surface Area: 93.19 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.39 | CX Basic pKa: | CX LogP: 3.24 | CX LogD: 3.20 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.36 | Np Likeness Score: -0.61 |
References
| 1. East SP, Ayscough A, Toogood-Johnson I, Taylor S, Thomas W.. (2011) Peptidomimetic inhibitors of bacterial peptide deformylase., 21 (13): [PMID:21621999] [10.1016/j.bmcl.2011.04.132] |
Source
Source(1):