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ID: ALA1774316
Max Phase: Preclinical
Molecular Formula: C14H21ClN2
Molecular Weight: 216.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=N)NC12C3CCC4C3C3C(CCC31)C42.Cl
Standard InChI: InChI=1S/C14H20N2.ClH/c1-6(15)16-14-9-4-2-7-11(9)12-8(13(7)14)3-5-10(12)14;/h7-13H,2-5H2,1H3,(H2,15,16);1H
Standard InChI Key: GEONWMRWLFPZME-UHFFFAOYSA-N
Associated Targets(non-human)
Matrix protein 2 436 Activities
MDCK 10148 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: 216.33 | Molecular Weight (Monoisotopic): 216.1626 | AlogP: 2.25 | #Rotatable Bonds: 1 |
| Polar Surface Area: 35.88 | Molecular Species: BASE | HBA: 1 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 11.95 | CX LogP: 0.97 | CX LogD: -1.44 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.51 | Np Likeness Score: 1.29 |
References
| 1. Duque MD, Ma C, Torres E, Wang J, Naesens L, Juárez-Jiménez J, Camps P, Luque FJ, DeGrado WF, Lamb RA, Pinto LH, Vázquez S.. (2011) Exploring the size limit of templates for inhibitors of the M2 ion channel of influenza A virus., 54 (8): [PMID:21466220] [10.1021/jm101334y] |
Source
Source(1):