ID: ALA2087297

Max Phase: Preclinical

Molecular Formula: C30H25Br2F2NO5

Molecular Weight: 677.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(Oc2ccc(CN(Cc3cc(F)cc(F)c3)c3c(Br)cc(CC(=O)O)cc3Br)cc2)c(OC)c1

Standard InChI:  InChI=1S/C30H25Br2F2NO5/c1-38-24-7-8-27(28(15-24)39-2)40-23-5-3-18(4-6-23)16-35(17-20-9-21(33)14-22(34)10-20)30-25(31)11-19(12-26(30)32)13-29(36)37/h3-12,14-15H,13,16-17H2,1-2H3,(H,36,37)

Standard InChI Key:  XJHAPIXCBJKKSM-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: 677.34

Molecular Weight (Monoisotopic): 675.0068

AlogP: 8.13

#Rotatable Bonds: 11

Polar Surface Area: 68.23

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.67

CX Basic pKa:

CX LogP: 8.18

CX LogD: 4.67

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.17

Np Likeness Score: -0.59

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