ID: ALA2087291

Max Phase: Preclinical

Molecular Formula: C28H19Br2Cl2F2NO3

Molecular Weight: 686.17

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)Cc1cc(Br)c(N(Cc2ccc(Oc3ccc(Cl)cc3Cl)cc2)Cc2cc(F)cc(F)c2)c(Br)c1

Standard InChI:  InChI=1S/C28H19Br2Cl2F2NO3/c29-23-9-17(11-27(36)37)10-24(30)28(23)35(15-18-7-20(33)13-21(34)8-18)14-16-1-4-22(5-2-16)38-26-6-3-19(31)12-25(26)32/h1-10,12-13H,11,14-15H2,(H,36,37)

Standard InChI Key:  JVGQJSSWOAJQSX-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: 686.17

Molecular Weight (Monoisotopic): 682.9077

AlogP: 9.42

#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: 9.70

CX LogD: 6.20

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.19

Np Likeness Score: -0.91

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