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ID: ALA4592339
Chembl Id: CHEMBL4592339
PubChem CID: 139267730
Max Phase: Preclinical
Molecular Formula: C22H23FN2O3
Molecular Weight: 382.44
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1cc2c(cc1OC)[C@H](CCc1c[nH]c3cc(F)ccc13)N(C=O)CC2
Standard InChI: InChI=1S/C22H23FN2O3/c1-27-21-9-14-7-8-25(13-26)20(18(14)11-22(21)28-2)6-3-15-12-24-19-10-16(23)4-5-17(15)19/h4-5,9-13,20,24H,3,6-8H2,1-2H3/t20-/m0/s1
Standard InChI Key: RBONXQJLLSKVHK-FQEVSTJZSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Molecular Weight: 382.44 | Molecular Weight (Monoisotopic): 382.1693 | AlogP: 4.01 | #Rotatable Bonds: 6 |
Polar Surface Area: 54.56 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.58 | CX LogD: 3.58 |
Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.66 | Np Likeness Score: 0.17 |
1. Zhang X, Dong G, Li H, Chen W, Li J, Feng C, Gu Z, Zhu F, Zhang R, Li M, Tang W, Liu H, Xu Y.. (2019) Structure-Aided Identification and Optimization of Tetrahydro-isoquinolines as Novel PDE4 Inhibitors Leading to Discovery of an Effective Antipsoriasis Agent., 62 (11): [PMID:31099559] [10.1021/acs.jmedchem.9b00518] |
Source(1):