ID: ALA4787886

Max Phase: Preclinical

Molecular Formula: C30H36ClNO2

Molecular Weight: 441.62

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)N1CCC(c2ccc(/C(=C(/CCCO)c3ccccc3)c3cccc(O)c3)cc2)C1.Cl

Standard InChI:  InChI=1S/C30H35NO2.ClH/c1-22(2)31-18-17-27(21-31)23-13-15-25(16-14-23)30(26-10-6-11-28(33)20-26)29(12-7-19-32)24-8-4-3-5-9-24;/h3-6,8-11,13-16,20,22,27,32-33H,7,12,17-19,21H2,1-2H3;1H/b30-29+;

Standard InChI Key:  VHGRZCLTBNDBMP-BXGDTPBJSA-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: 441.62

Molecular Weight (Monoisotopic): 441.2668

AlogP: 6.32

#Rotatable Bonds: 8

Polar Surface Area: 43.70

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.21

CX Basic pKa: 9.98

CX LogP: 5.15

CX LogD: 3.70

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.40

Np Likeness Score: -0.19

References

1. Kim J,Hwang H,Yoon H,Lee JE,Oh JM,An H,Ji HD,Lee S,Cha E,Ma MJ,Kim DS,Lee SJ,Kadayat TM,Song J,Lee SW,Jeon JH,Park KG,Lee IK,Jeon YH,Chin J,Cho SJ.  (2020)  An orally available inverse agonist of estrogen-related receptor gamma showed expanded efficacy for the radioiodine therapy of poorly differentiated thyroid cancer.,  205  [PMID:32758860] [10.1016/j.ejmech.2020.112501]

Source

Source(1):

• Scientific Literature