ID: ALA2087293

Max Phase: Preclinical

Molecular Formula: C28H19Br4F2NO3

Molecular Weight: 775.08

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)Cc1cc(Br)c(N(Cc2ccc(Oc3ccc(Br)cc3Br)cc2)Cc2cc(F)cc(F)c2)c(Br)c1

Standard InChI:  InChI=1S/C28H19Br4F2NO3/c29-19-3-6-26(23(30)12-19)38-22-4-1-16(2-5-22)14-35(15-18-7-20(33)13-21(34)8-18)28-24(31)9-17(10-25(28)32)11-27(36)37/h1-10,12-13H,11,14-15H2,(H,36,37)

Standard InChI Key:  CXRVSFFCWFXFCM-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: 775.08

Molecular Weight (Monoisotopic): 770.8066

AlogP: 9.64

#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: 10.03

CX LogD: 6.53

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.18

Np Likeness Score: -0.65

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