ID: ALA2087287

Max Phase: Preclinical

Molecular Formula: C26H24Br2O5

Molecular Weight: 576.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(C(=O)c2cccc(C)c2)c(Oc2c(Br)cc(CC(=O)O)cc2Br)cc1C(C)C

Standard InChI:  InChI=1S/C26H24Br2O5/c1-14(2)18-12-23(33-26-20(27)9-16(10-21(26)28)11-24(29)30)19(13-22(18)32-4)25(31)17-7-5-6-15(3)8-17/h5-10,12-14H,11H2,1-4H3,(H,29,30)

Standard InChI Key:  TZASJPUDKFUECT-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: 576.28

Molecular Weight (Monoisotopic): 573.9990

AlogP: 7.30

#Rotatable Bonds: 8

Polar Surface Area: 72.83

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.16

CX Basic pKa:

CX LogP: 7.71

CX LogD: 4.19

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.29

Np Likeness Score: -0.23

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