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ID: ALA408939
Max Phase: Preclinical
Molecular Formula: C27H23ClN2O2
Molecular Weight: 442.95
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1cc(OCCCn2c3ccccc3c3ccccc32)ccn1Cc1ccccc1Cl
Standard InChI: InChI=1S/C27H23ClN2O2/c28-24-11-4-1-8-20(24)19-29-16-14-21(18-27(29)31)32-17-7-15-30-25-12-5-2-9-22(25)23-10-3-6-13-26(23)30/h1-6,8-14,16,18H,7,15,17,19H2
Standard InChI Key: ZYCNTFPWNABXJA-UHFFFAOYSA-N
Associated Targets(Human)
HFF 3142 Activities
Associated Targets(non-human)
Enoyl-[acyl-carrier-protein] reductase [NADH] 35 Activities
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Bacillus anthracis 2936 Activities
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Toxoplasma gondii 4585 Activities
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Enoyl-acyl carrier reductase 64 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: 442.95 | Molecular Weight (Monoisotopic): 442.1448 | AlogP: 6.13 | #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: 5.49 | CX LogD: 5.49 |
| Aromatic Rings: 5 | Heavy Atoms: 32 | QED Weighted: 0.28 | Np Likeness Score: -1.19 |
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] |
| 2. Tipparaju SK, Muench SP, Mui EJ, Ruzheinikov SN, Lu JZ, Hutson SL, Kirisits MJ, Prigge ST, Roberts CW, Henriquez FL, Kozikowski AP, Rice DW, McLeod RL.. (2010) Identification and development of novel inhibitors of Toxoplasma gondii enoyl reductase., 53 (17): [PMID:20698542] [10.1021/jm9017724] |
Source
Source(1):