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ID: ALA1526708
Max Phase: Preclinical
Molecular Formula: C26H25N3O3
Molecular Weight: 427.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCN(c2ccccc2)CC1
Standard InChI: InChI=1S/C26H25N3O3/c30-23(28-17-15-27(16-18-28)20-9-2-1-3-10-20)13-6-14-29-25(31)21-11-4-7-19-8-5-12-22(24(19)21)26(29)32/h1-5,7-12H,6,13-18H2
Standard InChI Key: IANLJNDSNUCKNG-UHFFFAOYSA-N
Associated Targets(Human)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
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Associated Targets(non-human)
ORF 73 (309 Activities)
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vpr Aberrant vpr protein (14595 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: 427.50 | Molecular Weight (Monoisotopic): 427.1896 | AlogP: 3.56 | #Rotatable Bonds: 5 |
| Polar Surface Area: 60.93 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.43 | CX LogP: 3.29 | CX LogD: 3.29 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.58 | Np Likeness Score: -1.14 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):