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ID: ALA200109
Max Phase: Preclinical
Molecular Formula: C16H16N2S
Molecular Weight: 268.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c2n(c3ccccc13)CCNC2c1cccs1
Standard InChI: InChI=1S/C16H16N2S/c1-11-12-5-2-3-6-13(12)18-9-8-17-15(16(11)18)14-7-4-10-19-14/h2-7,10,15,17H,8-9H2,1H3
Standard InChI Key: KXMIHNFZCFMVEZ-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: 268.38 | Molecular Weight (Monoisotopic): 268.1034 | AlogP: 3.70 | #Rotatable Bonds: 1 |
| Polar Surface Area: 16.96 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.84 | CX LogP: 3.81 | CX LogD: 3.24 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.71 | Np Likeness Score: -1.02 |
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):