ID: ALA2087295

Max Phase: Preclinical

Molecular Formula: C30H25Br2F2NO3

Molecular Weight: 645.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(Oc2ccc(CN(Cc3cc(F)cc(F)c3)c3c(Br)cc(CC(=O)O)cc3Br)cc2)c(C)c1

Standard InChI:  InChI=1S/C30H25Br2F2NO3/c1-18-3-8-28(19(2)9-18)38-25-6-4-20(5-7-25)16-35(17-22-10-23(33)15-24(34)11-22)30-26(31)12-21(13-27(30)32)14-29(36)37/h3-13,15H,14,16-17H2,1-2H3,(H,36,37)

Standard InChI Key:  BFFDALZJIKNQKR-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: 645.34

Molecular Weight (Monoisotopic): 643.0169

AlogP: 8.73

#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: 9.52

CX LogD: 6.02

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.20

Np Likeness Score: -0.81

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