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ID: ALA414854
Max Phase: Preclinical
Molecular Formula: C13H16N2
Molecular Weight: 200.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c2n(c3ccccc13)CCN(C)C2
Standard InChI: InChI=1S/C13H16N2/c1-10-11-5-3-4-6-12(11)15-8-7-14(2)9-13(10)15/h3-6H,7-9H2,1-2H3
Standard InChI Key: WKICMCYJPARRSZ-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 200.28 | Molecular Weight (Monoisotopic): 200.1313 | AlogP: 2.40 | #Rotatable Bonds: 0 |
| Polar Surface Area: 8.17 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.21 | CX LogP: 2.50 | CX LogD: 2.47 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.63 | Np Likeness Score: -0.79 |
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] |
| 2. PubChem BioAssay data set, |
