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ID: ALA3326084
Max Phase: Preclinical
Molecular Formula: C19H28N2O3
Molecular Weight: 332.44
Molecule Type: Small molecule
Associated Items:
ID: ALA3326084
Max Phase: Preclinical
Molecular Formula: C19H28N2O3
Molecular Weight: 332.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(/C=N/N2CC(C)OC(C)C2)cc1OC1CCCC1
Standard InChI: InChI=1S/C19H28N2O3/c1-14-12-21(13-15(2)23-14)20-11-16-8-9-18(22-3)19(10-16)24-17-6-4-5-7-17/h8-11,14-15,17H,4-7,12-13H2,1-3H3/b20-11+
Standard InChI Key: NDQMTNKRDQKQQZ-RGVLZGJSSA-N
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 332.44 | Molecular Weight (Monoisotopic): 332.2100 | AlogP: 3.46 | #Rotatable Bonds: 5 |
Polar Surface Area: 43.29 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
#RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: 3.68 | CX LogP: 3.22 | CX LogD: 3.22 |
Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.77 | Np Likeness Score: -0.42 |
1. Brullo C, Massa M, Rocca M, Rotolo C, Guariento S, Rivera D, Ricciarelli R, Fedele E, Fossa P, Bruno O.. (2014) Synthesis, biological evaluation, and molecular modeling of new 3-(cyclopentyloxy)-4-methoxybenzaldehyde O-(2-(2,6-dimethylmorpholino)-2-oxoethyl) Oxime (GEBR-7b) related phosphodiesterase 4D (PDE4D) inhibitors., 57 (16): [PMID:25126889] [10.1021/jm500855w] |
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