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ID: ALA1565261
Max Phase: Preclinical
Molecular Formula: C24H25N3O4
Molecular Weight: 419.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)C1c1cccnc1
Standard InChI: InChI=1S/C24H25N3O4/c1-3-26(4-2)12-13-27-21(17-9-7-11-25-15-17)20(23(29)24(27)30)22(28)19-14-16-8-5-6-10-18(16)31-19/h5-11,14-15,21,29H,3-4,12-13H2,1-2H3
Standard InChI Key: HRPCARBJXGVSEC-UHFFFAOYSA-N
Associated Targets(Human)
PPARG Tclin Peroxisome proliferator-activated receptor gamma/Nuclear receptor corepressor 2 (239 Activities)
NPSR1 Tchem Neuropeptide S receptor (15785 Activities)
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NR2E3 Tchem Photoreceptor-specific nuclear receptor (502 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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POLH Tchem DNA polymerase eta (21678 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
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Associated Targets(non-human)
Impa1 Inositol monophosphatase 1 (16203 Activities)
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Plasmodium falciparum (966862 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: 419.48 | Molecular Weight (Monoisotopic): 419.1845 | AlogP: 3.75 | #Rotatable Bonds: 8 |
| Polar Surface Area: 86.88 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.61 | CX Basic pKa: 8.29 | CX LogP: 1.66 | CX LogD: 0.88 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.56 | Np Likeness Score: -1.36 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):