ID: ALA2087283

Max Phase: Preclinical

Molecular Formula: C28H23Br2NO3

Molecular Weight: 581.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)Cc1cc(Br)c(N(Cc2ccccc2)Cc2ccc(Oc3ccccc3)cc2)c(Br)c1

Standard InChI:  InChI=1S/C28H23Br2NO3/c29-25-15-22(17-27(32)33)16-26(30)28(25)31(18-20-7-3-1-4-8-20)19-21-11-13-24(14-12-21)34-23-9-5-2-6-10-23/h1-16H,17-19H2,(H,32,33)

Standard InChI Key:  PKGWOGITJLTBQS-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: 581.30

Molecular Weight (Monoisotopic): 579.0045

AlogP: 7.84

#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: 2.79

CX Basic pKa:

CX LogP: 8.21

CX LogD: 4.71

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.22

Np Likeness Score: -0.41

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