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ID: ALA1796226
Max Phase: Preclinical
Molecular Formula: C21H29FN4O4
Molecular Weight: 420.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCCCN1C(=O)Nc1ccc(F)cc1
Standard InChI: InChI=1S/C21H29FN4O4/c22-18-7-9-19(10-8-18)23-21(29)26-12-4-3-11-25(26)20(28)17(14-24(30)15-27)13-16-5-1-2-6-16/h7-10,15-17,30H,1-6,11-14H2,(H,23,29)/t17-/m1/s1
Standard InChI Key: YXXKYZLPNDQSEZ-QGZVFWFLSA-N
Associated Targets(non-human)
Peptide deformylase 311 Activities
Streptococcus pneumoniae 31063 Activities
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Haemophilus influenzae 8812 Activities
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Moraxella catarrhalis 3334 Activities
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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 |
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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: 420.49 | Molecular Weight (Monoisotopic): 420.2173 | AlogP: 3.24 | #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: 2.51 | CX LogD: 2.47 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.40 | Np Likeness Score: -0.62 |
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):