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ID: ALA372531
Max Phase: Preclinical
Molecular Formula: C18H17BrN2
Molecular Weight: 341.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c2n(c3ccccc13)CCNC2c1ccc(Br)cc1
Standard InChI: InChI=1S/C18H17BrN2/c1-12-15-4-2-3-5-16(15)21-11-10-20-17(18(12)21)13-6-8-14(19)9-7-13/h2-9,17,20H,10-11H2,1H3
Standard InChI Key: CKABFUPLAGCURL-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: 341.25 | Molecular Weight (Monoisotopic): 340.0575 | AlogP: 4.40 | #Rotatable Bonds: 1 |
| Polar Surface Area: 16.96 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.82 | CX LogP: 4.67 | CX LogD: 4.11 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.69 | Np Likeness Score: -0.44 |
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):