(R)-(3,4-difluoro-5-methoxyphenyl)((4aR,5S)-1-(4-methoxyphenyl)-4a-methyl-4,4a,5,6,7,8-hexahydro-1H-benzo[f]indazol-5-yl)methanol

ID: ALA4857046

PubChem CID: 164614680

Max Phase: Preclinical

Molecular Formula: C26H26F2N2O3

Molecular Weight: 452.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-n2ncc3c2C=C2CCC[C@H]([C@@H](O)c4cc(F)c(F)c(OC)c4)C2C3)cc1

Standard InChI:  InChI=1S/C26H26F2N2O3/c1-32-19-8-6-18(7-9-19)30-23-12-15-4-3-5-20(21(15)10-17(23)14-29-30)26(31)16-11-22(27)25(28)24(13-16)33-2/h6-9,11-14,20-21,26,31H,3-5,10H2,1-2H3/t20-,21?,26-/m0/s1

Standard InChI Key:  QAGAGBQKNPFAEQ-ZYOOMIPPSA-N

Molfile:  

 
     RDKit          2D

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   25.8811  -15.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 24 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4857046

   ---

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

Calculated Properties

Molecular Weight: 452.50

Molecular Weight (Monoisotopic): 452.1911

AlogP: 5.26

#Rotatable Bonds: 5

Polar Surface Area: 56.51

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 1.61

CX LogP: 4.79

CX LogD: 4.79

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.57

Np Likeness Score: -0.22

References

1. Kennedy BJ, Lato AM, Fisch AR, Burke SJ, Kirkland JK, Prevatte CW, Dunlap LE, Smith RT, Vogiatzis KD, Collier JJ, Campagna SR..  (2021)  Potent Anti-Inflammatory, Arylpyrazole-Based Glucocorticoid Receptor Agonists That Do Not Impair Insulin Secretion.,  12  (10.0): [PMID:34676039] [10.1021/acsmedchemlett.1c00379]

Source

Source(1):

• Scientific Literature