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ID: ALA3326081
Max Phase: Preclinical
Molecular Formula: C17H24N2O4
Molecular Weight: 320.39
Molecule Type: Small molecule
Associated Items:
ID: ALA3326081
Max Phase: Preclinical
Molecular Formula: C17H24N2O4
Molecular Weight: 320.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(C(=O)NN2CCOCC2)cc1OC1CCCC1
Standard InChI: InChI=1S/C17H24N2O4/c1-21-15-7-6-13(12-16(15)23-14-4-2-3-5-14)17(20)18-19-8-10-22-11-9-19/h6-7,12,14H,2-5,8-11H2,1H3,(H,18,20)
Standard InChI Key: MWYXDLHICITDNT-UHFFFAOYSA-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: 320.39 | Molecular Weight (Monoisotopic): 320.1736 | AlogP: 1.99 | #Rotatable Bonds: 5 |
Polar Surface Area: 60.03 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.51 | CX LogD: 1.51 |
Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.90 | Np Likeness Score: -0.76 |
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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