ID: ALA4541589

Max Phase: Preclinical

Molecular Formula: C30H37BrCl2N2O

Molecular Weight: 519.53

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)N1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(Br)cc3)cc2)CC1.Cl.Cl

Standard InChI:  InChI=1S/C30H35BrN2O.2ClH/c1-23(2)32-18-20-33(21-19-32)28-16-12-26(13-17-28)30(25-10-14-27(31)15-11-25)29(9-6-22-34)24-7-4-3-5-8-24;;/h3-5,7-8,10-17,23,34H,6,9,18-22H2,1-2H3;2*1H/b30-29-;;

Standard InChI Key:  KQOSLTWWFIOWBQ-JYOLQUMFSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 519.53

Molecular Weight (Monoisotopic): 518.1933

AlogP: 6.71

#Rotatable Bonds: 8

Polar Surface Area: 26.71

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 8.43

CX LogP: 7.00

CX LogD: 5.93

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.34

Np Likeness Score: -0.63

References

1. Kim J, Song J, Ji HD, Yoo EK, Lee JE, Lee SB, Oh JM, Lee S, Hwang JS, Yoon H, Kim DS, Lee SJ, Jeong M, Lee S, Kim KH, Choi HS, Lee SW, Park KG, Lee IK, Kim SH, Hwang H, Jeon YH, Chin J, Cho SJ..  (2019)  Discovery of Potent, Selective, and Orally Bioavailable Estrogen-Related Receptor-γ Inverse Agonists To Restore the Sodium Iodide Symporter Function in Anaplastic Thyroid Cancer.,  62  (4): [PMID:30657313] [10.1021/acs.jmedchem.8b01296]

Source

Source(1):

• Scientific Literature