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ID: ALA4468513
Max Phase: Preclinical
Molecular Formula: C20H16ClN3O
Molecular Weight: 349.82
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=CCn1cc(-c2nc3ccccc3nc2Cl)c2cc(OC)ccc21
Standard InChI: InChI=1S/C20H16ClN3O/c1-3-10-24-12-15(14-11-13(25-2)8-9-18(14)24)19-20(21)23-17-7-5-4-6-16(17)22-19/h3-9,11-12H,1,10H2,2H3
Standard InChI Key: TWKHLQXFLAYHCA-UHFFFAOYSA-N
Associated Targets(Human)
PDE4C Tclin Phosphodiesterase 4C (258 Activities)
PDE1A Tclin Phosphodiesterase 1A (251 Activities)
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PDE1B Tclin Phosphodiesterase 1B (178 Activities)
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PDE1C Tclin Phosphodiesterase 1C (228 Activities)
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PDE2A Tclin Phosphodiesterase 2A (1799 Activities)
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PDE3A Tclin Phosphodiesterase 3A (3309 Activities)
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PDE3B Tclin Phosphodiesterase 3B (312 Activities)
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PDE4A Tclin Phosphodiesterase 4A (1943 Activities)
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PDE5A Tclin Phosphodiesterase 5A (5113 Activities)
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PDE6C Tclin Phosphodiesterase 6C (123 Activities)
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PDE7A Tclin Phosphodiesterase 7A (1104 Activities)
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PDE10A Tclin Phosphodiesterase 10A (5542 Activities)
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PDE9A Tchem Phosphodiesterase 9A (1131 Activities)
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PDE7B Tclin Phosphodiesterase 7B (96 Activities)
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PDE8A Tclin Phosphodiesterase 8A (260 Activities)
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PDE4B Tclin Phosphodiesterase 4B (2748 Activities)
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PDE4D Tclin Phosphodiesterase 4D (3546 Activities)
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PDE11A Tchem Phosphodiesterase 11A (449 Activities)
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Associated Targets(non-human)
RAW264.7 (28094 Activities)
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Rattus norvegicus (775804 Activities)
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Mus musculus (284745 Activities)
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Danio rerio (3092 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 349.82 | Molecular Weight (Monoisotopic): 349.0982 | AlogP: 5.10 | #Rotatable Bonds: 4 |
| Polar Surface Area: 39.94 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 0.14 | CX LogP: 5.05 | CX LogD: 5.05 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.48 | Np Likeness Score: -0.91 |
References
| 1. Sunke R, Bankala R, Thirupataiah B, Ramarao EVVS, Kumar JS, Doss HM, Medishetti R, Kulkarni P, Kapavarapu RK, Rasool M, Mudgal J, Mathew JE, Shenoy GG, Parsa KVL, Pal M.. (2019) InCl3 mediated heteroarylation of indoles and their derivatization via CH activation strategy: Discovery of 2-(1H-indol-3-yl)-quinoxaline derivatives as a new class of PDE4B selective inhibitors for arthritis and/or multiple sclerosis., 174 [PMID:31035240] [10.1016/j.ejmech.2019.04.020] |
Source
Source(1):