ID: ALA2087285

Max Phase: Preclinical

Molecular Formula: C28H21Br2F2NO3

Molecular Weight: 617.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)Cc1cc(Br)c(N(Cc2ccc(Oc3ccccc3)cc2)Cc2cc(F)cc(F)c2)c(Br)c1

Standard InChI:  InChI=1S/C28H21Br2F2NO3/c29-25-12-19(14-27(34)35)13-26(30)28(25)33(17-20-10-21(31)15-22(32)11-20)16-18-6-8-24(9-7-18)36-23-4-2-1-3-5-23/h1-13,15H,14,16-17H2,(H,34,35)

Standard InChI Key:  LHQBVGUGVONUIH-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: 617.28

Molecular Weight (Monoisotopic): 614.9856

AlogP: 8.12

#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: 8.49

CX LogD: 4.99

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.21

Np Likeness Score: -0.72

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