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ID: ALA557634
Max Phase: Preclinical
Molecular Formula: C21H31ClN4O3
Molecular Weight: 386.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1cc(Nc2cc(=O)n(CCCCN3CCOCC3)c(=O)[nH]2)ccc1C.Cl
Standard InChI: InChI=1S/C21H30N4O3.ClH/c1-3-17-14-18(7-6-16(17)2)22-19-15-20(26)25(21(27)23-19)9-5-4-8-24-10-12-28-13-11-24;/h6-7,14-15,22H,3-5,8-13H2,1-2H3,(H,23,27);1H
Standard InChI Key: LLNYRVVJBOGYGP-UHFFFAOYSA-N
Associated Targets(non-human)
DNA polymerase III 243 Activities
Enterococcus faecalis 29875 Activities
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Staphylococcus aureus 210822 Activities
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Bacillus subtilis 32866 Activities
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Enterococcus faecium 13803 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: 386.50 | Molecular Weight (Monoisotopic): 386.2318 | AlogP: 2.26 | #Rotatable Bonds: 8 |
| Polar Surface Area: 79.36 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.59 | CX Basic pKa: 7.66 | CX LogP: 2.79 | CX LogD: 2.34 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.68 | Np Likeness Score: -1.36 |
References
| 1. Zhi C, Long ZY, Manikowski A, Brown NC, Tarantino PM, Holm K, Dix EJ, Wright GE, Foster KA, Butler MM, LaMarr WA, Skow DJ, Motorina I, Lamothe S, Storer R.. (2005) Synthesis and antibacterial activity of 3-substituted-6-(3-ethyl-4-methylanilino)uracils., 48 (22): [PMID:16250666] [10.1021/jm050517r] |
Source
Source(1):