ID: ALA4791571

Max Phase: Preclinical

Molecular Formula: C29H33BrClNO2

Molecular Weight: 506.48

Molecule Type: Unknown

Representations

Canonical SMILES:  CN1CCC[C@H]1COc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(Br)cc2)cc1.Cl

Standard InChI:  InChI=1S/C29H32BrNO2.ClH/c1-31-19-5-9-26(31)21-33-27-17-13-24(14-18-27)29(23-11-15-25(30)16-12-23)28(10-6-20-32)22-7-3-2-4-8-22;/h2-4,7-8,11-18,26,32H,5-6,9-10,19-21H2,1H3;1H/b29-28-;/t26-;/m0./s1

Standard InChI Key:  VTAFHTQEZCYBMH-MCDYILNGSA-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: 506.48

Molecular Weight (Monoisotopic): 505.1616

AlogP: 6.65

#Rotatable Bonds: 9

Polar Surface Area: 32.70

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 8.97

CX LogP: 6.59

CX LogD: 5.02

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.33

Np Likeness Score: -0.07

References

1. Kim J,Woo SY,Im CY,Yoo EK,Lee S,Kim HJ,Hwang HJ,Cho JH,Lee WS,Yoon H,Kim S,Kwon OB,Hwang H,Kim KH,Jeon JH,Singh TD,Kim SW,Hwang SY,Choi HS,Lee IK,Kim SH,Jeon YH,Chin J,Cho SJ.  (2016)  Insights of a Lead Optimization Study and Biological Evaluation of Novel 4-Hydroxytamoxifen Analogs as Estrogen-Related Receptor γ (ERRγ) Inverse Agonists.,  59  (22): [PMID:27805390] [10.1021/acs.jmedchem.6b01204]

Source

Source(1):

• Scientific Literature