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

ID: ALA4868293

PubChem CID: 164619348

Max Phase: Preclinical

Molecular Formula: C28H30F2N2O3

Molecular Weight: 480.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-n2ncc3c2C=C2CCC[C@H]([C@@](C)(O)c4cc(F)c(F)c(OC)c4)[C@@]2(C)C3)cc1

Standard InChI:  InChI=1S/C28H30F2N2O3/c1-27-15-17-16-31-32(20-8-10-21(34-3)11-9-20)23(17)13-18(27)6-5-7-25(27)28(2,33)19-12-22(29)26(30)24(14-19)35-4/h8-14,16,25,33H,5-7,15H2,1-4H3/t25-,27-,28-/m0/s1

Standard InChI Key:  XASPQXYKXFSVPK-MYKRZTLLSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4868293

   ---

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: 480.56

Molecular Weight (Monoisotopic): 480.2224

AlogP: 5.82

#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: 13.90

CX Basic pKa: 1.60

CX LogP: 5.37

CX LogD: 5.37

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.50

Np Likeness Score: -0.09

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