(S)-1-((4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,4a,5,6,7,8-hexahydro-1H-benzo[f]indazol-5-yl)-1-phenylethanol

ID: ALA4855992

PubChem CID: 164610805

Max Phase: Preclinical

Molecular Formula: C26H27FN2O

Molecular Weight: 402.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1ccccc1

Standard InChI:  InChI=1S/C26H27FN2O/c1-25-16-18-17-28-29(22-13-11-21(27)12-14-22)23(18)15-20(25)9-6-10-24(25)26(2,30)19-7-4-3-5-8-19/h3-5,7-8,11-15,17,24,30H,6,9-10,16H2,1-2H3/t24-,25-,26+/m0/s1

Standard InChI Key:  IAYCWCZQCSBSEJ-KKUQBAQOSA-N

Molfile:  

 
     RDKit          2D

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   15.0302   -9.9583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5199  -11.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0393  -12.3328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5218  -12.9990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1550  -10.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2346  -11.2824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5083  -16.1375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.8681  -10.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5850  -10.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5872   -9.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7304  -11.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 31  1  1
M  END

Alternative Forms

1. Parent:

   

   ALA4855992

   ---

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: 402.51

Molecular Weight (Monoisotopic): 402.2107

AlogP: 5.67

#Rotatable Bonds: 3

Polar Surface Area: 38.05

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 1.60

CX LogP: 5.54

CX LogD: 5.54

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.61

Np Likeness Score: -0.13

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