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ID: ALA200676
Max Phase: Preclinical
Molecular Formula: C17H25N2O3P
Molecular Weight: 336.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOP(=O)(CN1CCn2c(c(C)c3ccccc32)C1)OCC
Standard InChI: InChI=1S/C17H25N2O3P/c1-4-21-23(20,22-5-2)13-18-10-11-19-16-9-7-6-8-15(16)14(3)17(19)12-18/h6-9H,4-5,10-13H2,1-3H3
Standard InChI Key: NCWWZITUKXUAOB-UHFFFAOYSA-N
Associated Targets(non-human)
Staphylococcus aureus 210822 Activities
Salmonella typhi 4293 Activities
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Pseudomonas aeruginosa 123386 Activities
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Streptomyces thermovulgaris 19 Activities
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Escherichia coli 133304 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: 336.37 | Molecular Weight (Monoisotopic): 336.1603 | AlogP: 3.99 | #Rotatable Bonds: 6 |
| Polar Surface Area: 43.70 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.38 | CX LogP: 3.15 | CX LogD: 3.15 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.75 | Np Likeness Score: -0.62 |
References
| 1. Tiwari RK, Singh D, Singh J, Yadav V, Pathak AK, Dabur R, Chhillar AK, Singh R, Sharma GL, Chandra R, Verma AK.. (2006) Synthesis and antibacterial activity of substituted 1,2,3,4-tetrahydropyrazino [1,2-a] indoles., 16 (2): [PMID:16246547] [10.1016/j.bmcl.2005.09.066] |
Source
Source(1):