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ID: ALA1796230
Max Phase: Preclinical
Molecular Formula: C19H27N3O5
Molecular Weight: 377.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(C[C@@H](CC1CCCC1)C(=O)N1CCCCN1C(=O)c1ccco1)NO
Standard InChI: InChI=1S/C19H27N3O5/c23-17(20-26)13-15(12-14-6-1-2-7-14)18(24)21-9-3-4-10-22(21)19(25)16-8-5-11-27-16/h5,8,11,14-15,26H,1-4,6-7,9-10,12-13H2,(H,20,23)/t15-/m1/s1
Standard InChI Key: SUPYARUUYLLAMF-OAHLLOKOSA-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: 377.44 | Molecular Weight (Monoisotopic): 377.1951 | AlogP: 2.35 | #Rotatable Bonds: 6 |
| Polar Surface Area: 103.09 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.90 | CX Basic pKa: | CX LogP: 1.31 | CX LogD: 1.29 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.59 | Np Likeness Score: -0.31 |
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):