ID: ALA2087292

Max Phase: Preclinical

Molecular Formula: C28H20Br3F2NO3

Molecular Weight: 696.18

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)Cc1cc(Br)c(N(Cc2ccc(Oc3ccccc3Br)cc2)Cc2cc(F)cc(F)c2)c(Br)c1

Standard InChI:  InChI=1S/C28H20Br3F2NO3/c29-23-3-1-2-4-26(23)37-22-7-5-17(6-8-22)15-34(16-19-9-20(32)14-21(33)10-19)28-24(30)11-18(12-25(28)31)13-27(35)36/h1-12,14H,13,15-16H2,(H,35,36)

Standard InChI Key:  AITQEDQOJHUDMT-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: 696.18

Molecular Weight (Monoisotopic): 692.8961

AlogP: 8.88

#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: 9.26

CX LogD: 5.76

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.19

Np Likeness Score: -0.68

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