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ID: ALA1549960
Max Phase: Preclinical
Molecular Formula: C19H24N2O2
Molecular Weight: 312.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-n2c(C)cc(C(=O)CN3CCOCC3)c2C)cc1
Standard InChI: InChI=1S/C19H24N2O2/c1-14-4-6-17(7-5-14)21-15(2)12-18(16(21)3)19(22)13-20-8-10-23-11-9-20/h4-7,12H,8-11,13H2,1-3H3
Standard InChI Key: WEJJYVVZXDPFAR-UHFFFAOYSA-N
Associated Targets(Human)
microRNA 21 (64692 Activities)
RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)
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POLB Tchem DNA polymerase beta (23632 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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Associated Targets(non-human)
Plasmodium falciparum (966862 Activities)
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Luciferin 4-monooxygenase (66902 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
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Properties
| Molecular Weight: 312.41 | Molecular Weight (Monoisotopic): 312.1838 | AlogP: 2.92 | #Rotatable Bonds: 4 |
| Polar Surface Area: 34.47 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.83 | CX LogP: 3.08 | CX LogD: 3.08 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.81 | Np Likeness Score: -2.21 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):