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

ID: ALA4846557

PubChem CID: 164609505

Max Phase: Preclinical

Molecular Formula: C27H30N2O

Molecular Weight: 398.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(-n2ncc3c2C=C2CCC[C@H]([C@@](C)(O)c4ccccc4)[C@@]2(C)C3)cc1

Standard InChI:  InChI=1S/C27H30N2O/c1-19-12-14-23(15-13-19)29-24-16-22-10-7-11-25(26(22,2)17-20(24)18-28-29)27(3,30)21-8-5-4-6-9-21/h4-6,8-9,12-16,18,25,30H,7,10-11,17H2,1-3H3/t25-,26-,27-/m0/s1

Standard InChI Key:  ZAQXEYPRPFLUKU-QKDODKLFSA-N

Molfile:  

 
     RDKit          2D

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   34.5592   -2.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1519   -1.7020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   31.1610   -4.0762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.6437   -4.7423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   35.3561   -3.0259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.6301   -7.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9896   -2.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7065   -2.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7086   -1.1800    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:

   

   ALA4846557

   ---

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: 398.55

Molecular Weight (Monoisotopic): 398.2358

AlogP: 5.83

#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: 5.91

CX LogD: 5.91

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.60

Np Likeness Score: 0.03

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