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ID: ALA198405
Max Phase: Preclinical
Molecular Formula: C19H20N2O
Molecular Weight: 292.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(C2NCCn3c2c(C)c2ccccc23)c1
Standard InChI: InChI=1S/C19H20N2O/c1-13-16-8-3-4-9-17(16)21-11-10-20-18(19(13)21)14-6-5-7-15(12-14)22-2/h3-9,12,18,20H,10-11H2,1-2H3
Standard InChI Key: GNDOKCKCXRNMKV-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
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Properties
| Molecular Weight: 292.38 | Molecular Weight (Monoisotopic): 292.1576 | AlogP: 3.65 | #Rotatable Bonds: 2 |
| Polar Surface Area: 26.19 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.77 | CX LogP: 3.74 | CX LogD: 3.22 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.78 | Np Likeness Score: -0.41 |
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):