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ID: ALA1551013
Max Phase: Preclinical
Molecular Formula: C17H19FN2O2
Molecular Weight: 302.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)C1C(c2ccc(F)cc2)C2C(C)=NN=C2CC1(C)O
Standard InChI: InChI=1S/C17H19FN2O2/c1-9-14-13(20-19-9)8-17(3,22)16(10(2)21)15(14)11-4-6-12(18)7-5-11/h4-7,14-16,22H,8H2,1-3H3
Standard InChI Key: OATADCACUCTNIL-UHFFFAOYSA-N
Associated Targets(Human)
SMN1 Tchem Survival motor neuron protein (34246 Activities)
VDR Tclin Vitamin D receptor (26531 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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HEK293 (82097 Activities)
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GMNN Tbio Geminin (128009 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 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: 302.35 | Molecular Weight (Monoisotopic): 302.1431 | AlogP: 2.72 | #Rotatable Bonds: 2 |
| Polar Surface Area: 62.02 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.98 | CX Basic pKa: | CX LogP: 1.94 | CX LogD: 1.94 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.91 | Np Likeness Score: -0.05 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):