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ID: ALA3644010
Max Phase: Preclinical
Molecular Formula: C24H29N7O
Molecular Weight: 431.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ncccc1N1CCN(c2ncc(-c3cccc(CN(C)C(=O)CN)c3)cn2)CC1
Standard InChI: InChI=1S/C24H29N7O/c1-18-22(7-4-8-26-18)30-9-11-31(12-10-30)24-27-15-21(16-28-24)20-6-3-5-19(13-20)17-29(2)23(32)14-25/h3-8,13,15-16H,9-12,14,17,25H2,1-2H3
Standard InChI Key: PLWDSDJULQTDIW-UHFFFAOYSA-N
Associated Targets(Human)
Amine oxidase, copper containing 450 Activities
Associated Targets(non-human)
Amine oxidase, copper containing 122 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: 431.54 | Molecular Weight (Monoisotopic): 431.2434 | AlogP: 2.09 | #Rotatable Bonds: 6 |
| Polar Surface Area: 91.48 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.14 | CX LogP: 1.38 | CX LogD: 0.55 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.64 | Np Likeness Score: -1.36 |
References
| 1. (2014) Glycine compound, |
Source
Source(1):