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ID: ALA3326087
Max Phase: Preclinical
Molecular Formula: C21H32N2O5
Molecular Weight: 392.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=N/OCC(O)CN2CCC(O)CC2)cc1OC1CCCC1
Standard InChI: InChI=1S/C21H32N2O5/c1-26-20-7-6-16(12-21(20)28-19-4-2-3-5-19)13-22-27-15-18(25)14-23-10-8-17(24)9-11-23/h6-7,12-13,17-19,24-25H,2-5,8-11,14-15H2,1H3/b22-13+
Standard InChI Key: JTRVWRBYTGUGGK-LPYMAVHISA-N
Associated Targets(Human)
Phosphodiesterase 4D 3546 Activities
Phosphodiesterase 4A 1943 Activities
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Phosphodiesterase 4B 2748 Activities
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Phosphodiesterase 4C 258 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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 392.50 | Molecular Weight (Monoisotopic): 392.2311 | AlogP: 2.18 | #Rotatable Bonds: 9 |
| Polar Surface Area: 83.75 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.98 | CX Basic pKa: 8.58 | CX LogP: 1.82 | CX LogD: 0.61 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.50 | Np Likeness Score: -0.41 |
References
| 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] |
Source
Source(1):