ID: ALA2087298

Max Phase: Preclinical

Molecular Formula: C29H20Br2F5NO3

Molecular Weight: 685.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)Cc1cc(Br)c(N(Cc2ccc(Oc3ccccc3C(F)(F)F)cc2)Cc2cc(F)cc(F)c2)c(Br)c1

Standard InChI:  InChI=1S/C29H20Br2F5NO3/c30-24-11-18(13-27(38)39)12-25(31)28(24)37(16-19-9-20(32)14-21(33)10-19)15-17-5-7-22(8-6-17)40-26-4-2-1-3-23(26)29(34,35)36/h1-12,14H,13,15-16H2,(H,38,39)

Standard InChI Key:  INBJWXVAOUPPNY-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: 685.28

Molecular Weight (Monoisotopic): 682.9730

AlogP: 9.13

#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: 2.67

CX Basic pKa:

CX LogP: 9.37

CX LogD: 5.87

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.18

Np Likeness Score: -0.83

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