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ID: ALA260418
Max Phase: Preclinical
Molecular Formula: C27H24N2O2
Molecular Weight: 408.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1cc(OCCCn2c3ccccc3c3ccccc32)ccn1Cc1ccccc1
Standard InChI: InChI=1S/C27H24N2O2/c30-27-19-22(15-17-28(27)20-21-9-2-1-3-10-21)31-18-8-16-29-25-13-6-4-11-23(25)24-12-5-7-14-26(24)29/h1-7,9-15,17,19H,8,16,18,20H2
Standard InChI Key: JVMMVAMVYZNGOE-UHFFFAOYSA-N
Associated Targets(non-human)
Enoyl-[acyl-carrier-protein] reductase [NADH] 35 Activities
Bacillus anthracis 2936 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: 408.50 | Molecular Weight (Monoisotopic): 408.1838 | AlogP: 5.47 | #Rotatable Bonds: 7 |
| Polar Surface Area: 36.16 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.88 | CX LogD: 4.88 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.33 | Np Likeness Score: -0.91 |
References
| 1. Tipparaju SK, Joyasawal S, Forrester S, Mulhearn DC, Pegan S, Johnson ME, Mesecar AD, Kozikowski AP.. (2008) Design and synthesis of 2-pyridones as novel inhibitors of the Bacillus anthracis enoyl-ACP reductase., 18 (12): [PMID:18499454] [10.1016/j.bmcl.2008.05.004] |
Source
Source(1):