ID: ALA2087284

Max Phase: Preclinical

Molecular Formula: C28H22Br2FNO3

Molecular Weight: 599.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)Cc1cc(Br)c(N(Cc2ccc(Oc3ccccc3)cc2)Cc2cccc(F)c2)c(Br)c1

Standard InChI:  InChI=1S/C28H22Br2FNO3/c29-25-14-21(16-27(33)34)15-26(30)28(25)32(18-20-5-4-6-22(31)13-20)17-19-9-11-24(12-10-19)35-23-7-2-1-3-8-23/h1-15H,16-18H2,(H,33,34)

Standard InChI Key:  PKSUBVJXQCVWRS-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 599.29

Molecular Weight (Monoisotopic): 596.9950

AlogP: 7.98

#Rotatable Bonds: 9

Polar Surface Area: 49.77

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.73

CX Basic pKa:

CX LogP: 8.35

CX LogD: 4.85

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.21

Np Likeness Score: -0.84

References

1. Shah K, Patel D, Jadav P, Sheikh M, Sairam KV, Joharapurkar A, Jain MR, Bahekar R..  (2012)  Discovery of liver selective non-steroidal glucocorticoid receptor antagonist as novel antidiabetic agents.,  22  (18): [PMID:22917520] [10.1016/j.bmcl.2012.07.078]

Source

Source(1):

• Scientific Literature