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ID: ALA3208944
Max Phase: Preclinical
Molecular Formula: C24H22N4O3
Molecular Weight: 414.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(/C=N/NC(=O)COc2cccc3cccnc23)c(C)n1-c1ccc(O)cc1
Standard InChI: InChI=1S/C24H22N4O3/c1-16-13-19(17(2)28(16)20-8-10-21(29)11-9-20)14-26-27-23(30)15-31-22-7-3-5-18-6-4-12-25-24(18)22/h3-14,29H,15H2,1-2H3,(H,27,30)/b26-14+
Standard InChI Key: FXRRSOSLRNBGGC-VULFUBBASA-N
Associated Targets(Human)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
SMN1 Tchem Survival motor neuron protein (34246 Activities)
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MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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Associated Targets(non-human)
Cruzipain (33337 Activities)
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Luciferin 4-monooxygenase (66902 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: 414.47 | Molecular Weight (Monoisotopic): 414.1692 | AlogP: 3.88 | #Rotatable Bonds: 6 |
| Polar Surface Area: 88.74 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.71 | CX Basic pKa: 2.88 | CX LogP: 3.84 | CX LogD: 3.84 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.37 | Np Likeness Score: -1.85 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):