ID: ALA2087296

Max Phase: Preclinical

Molecular Formula: C29H23Br2F2NO4

Molecular Weight: 647.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1Oc1ccc(CN(Cc2cc(F)cc(F)c2)c2c(Br)cc(CC(=O)O)cc2Br)cc1

Standard InChI:  InChI=1S/C29H23Br2F2NO4/c1-37-26-4-2-3-5-27(26)38-23-8-6-18(7-9-23)16-34(17-20-10-21(32)15-22(33)11-20)29-24(30)12-19(13-25(29)31)14-28(35)36/h2-13,15H,14,16-17H2,1H3,(H,35,36)

Standard InChI Key:  UVRMUBCASGJVRN-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: 647.31

Molecular Weight (Monoisotopic): 644.9962

AlogP: 8.12

#Rotatable Bonds: 10

Polar Surface Area: 59.00

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.67

CX Basic pKa:

CX LogP: 8.33

CX LogD: 4.83

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.19

Np Likeness Score: -0.65

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