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ID: ALA1499091
Max Phase: Preclinical
Molecular Formula: C16H23N3O2
Molecular Weight: 289.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(CNC(=O)CN2CCC(C(N)=O)CC2)cc1
Standard InChI: InChI=1S/C16H23N3O2/c1-12-2-4-13(5-3-12)10-18-15(20)11-19-8-6-14(7-9-19)16(17)21/h2-5,14H,6-11H2,1H3,(H2,17,21)(H,18,20)
Standard InChI Key: GXRWXOLSVJGOJA-UHFFFAOYSA-N
Associated Targets(Human)
Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Associated Targets(non-human)
Ephrin type-A receptor 4 273 Activities
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Nonstructural protein 1 33327 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: 289.38 | Molecular Weight (Monoisotopic): 289.1790 | AlogP: 0.81 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.43 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.50 | CX LogP: 0.59 | CX LogD: 0.23 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.84 | Np Likeness Score: -1.90 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):