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ID: ALA370230
Max Phase: Preclinical
Molecular Formula: C19H19N5
Molecular Weight: 317.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c2n(c3ccccc13)CCN(Cn1nnc3ccccc31)C2
Standard InChI: InChI=1S/C19H19N5/c1-14-15-6-2-4-8-17(15)23-11-10-22(12-19(14)23)13-24-18-9-5-3-7-16(18)20-21-24/h2-9H,10-13H2,1H3
Standard InChI Key: NWFYYKISLISXSA-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: 317.40 | Molecular Weight (Monoisotopic): 317.1640 | AlogP: 3.17 | #Rotatable Bonds: 2 |
| Polar Surface Area: 38.88 | 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: 4.90 | CX LogP: 3.86 | CX LogD: 3.86 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.57 | Np Likeness Score: -1.68 |
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):