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

ID: ALA4871954

PubChem CID: 142819626

Max Phase: Preclinical

Molecular Formula: C27H28F2N2O2

Molecular Weight: 450.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc([C@H](O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(C)cc4)C[C@@]32C)cc(F)c1F

Standard InChI:  InChI=1S/C27H28F2N2O2/c1-16-7-9-20(10-8-16)31-23-13-19-5-4-6-21(27(19,2)14-18(23)15-30-31)26(32)17-11-22(28)25(29)24(12-17)33-3/h7-13,15,21,26,32H,4-6,14H2,1-3H3/t21-,26+,27+/m1/s1

Standard InChI Key:  IEHMKTVARCQJKJ-AIGMYPEUSA-N

Molfile:  

 
     RDKit          2D

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  6 34  1  1
M  END

Alternative Forms

1. Parent:

   

   ALA4871954

   ---

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: 450.53

Molecular Weight (Monoisotopic): 450.2119

AlogP: 5.95

#Rotatable Bonds: 4

Polar Surface Area: 47.28

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 1.60

CX LogP: 5.76

CX LogD: 5.76

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.53

Np Likeness Score: -0.17

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