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ID: ALA1229585
Max Phase: Preclinical
Molecular Formula: C15H22N2O3
Molecular Weight: 278.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCOc1cc(C[C@@H]2CNC(=O)N2)ccc1OC
Standard InChI: InChI=1S/C15H22N2O3/c1-3-4-7-20-14-9-11(5-6-13(14)19-2)8-12-10-16-15(18)17-12/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H2,16,17,18)/t12-/m1/s1
Standard InChI Key: PDMUULPVBYQBBK-GFCCVEGCSA-N
Associated Targets(Human)
MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
NFKB1 Tclin Nuclear factor NF-kappa-B p105 subunit (1459 Activities)
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KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
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MAPK1 Tchem MAP kinase ERK2 (25055 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
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PDE4D Tclin Phosphodiesterase 4D (3546 Activities)
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PDE4A Tclin Phosphodiesterase 4A (1943 Activities)
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Associated Targets(non-human)
Chrm1 Muscarinic acetylcholine receptor M1 (3437 Activities)
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Molecule Features
| Natural Product: Yes | 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
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Mechanisms of Action
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Properties
| Molecular Weight: 278.35 | Molecular Weight (Monoisotopic): 278.1630 | AlogP: 2.10 | #Rotatable Bonds: 7 |
| Polar Surface Area: 59.59 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.35 | CX Basic pKa: | CX LogP: 1.99 | CX LogD: 1.99 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.75 | Np Likeness Score: 0.30 |
References
| 1. PubChem BioAssay data set, |
| 2. Jansen C, Kooistra AJ, Kanev GK, Leurs R, de Esch IJ, de Graaf C.. (2016) PDEStrIAn: A Phosphodiesterase Structure and Ligand Interaction Annotated Database As a Tool for Structure-Based Drug Design., 59 (15): [PMID:26908025] [10.1021/acs.jmedchem.5b01813] |
Source
Source(2):