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ID: ALA1306778
Max Phase: Preclinical
Molecular Formula: C9H14N2O2
Molecular Weight: 182.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)n(CC(C)C(=O)O)n1
Standard InChI: InChI=1S/C9H14N2O2/c1-6(9(12)13)5-11-8(3)4-7(2)10-11/h4,6H,5H2,1-3H3,(H,12,13)
Standard InChI Key: JQGMPUXUJVGEAE-UHFFFAOYSA-N
Associated Targets(Human)
LMNA Tbio Prelamin-A/C (36751 Activities)
POLB Tchem DNA polymerase beta (23632 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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VDR Tclin Vitamin D receptor (26531 Activities)
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APAF1 Tchem Apoptotic protease-activating factor 1 (1188 Activities)
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GMNN Tbio Geminin (128009 Activities)
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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
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Associated Targets(non-human)
pfk 6-phospho-1-fructokinase (7870 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: 182.22 | Molecular Weight (Monoisotopic): 182.1055 | AlogP: 1.22 | #Rotatable Bonds: 3 |
| Polar Surface Area: 55.12 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.57 | CX Basic pKa: 3.55 | CX LogP: 0.49 | CX LogD: -1.99 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.76 | Np Likeness Score: -1.74 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):