ID: ALA4789561

Max Phase: Preclinical

Molecular Formula: C28H32Cl2N2O3

Molecular Weight: 442.56

Molecule Type: Unknown

Representations

Canonical SMILES:  Cl.Cl.O=C(Nc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1)C1CCCN1

Standard InChI:  InChI=1S/C28H30N2O3.2ClH/c31-19-5-8-25(20-6-2-1-3-7-20)27(22-12-16-24(32)17-13-22)21-10-14-23(15-11-21)30-28(33)26-9-4-18-29-26;;/h1-3,6-7,10-17,26,29,31-32H,4-5,8-9,18-19H2,(H,30,33);2*1H/b27-25+;;

Standard InChI Key:  HOKURRCGJJVAAB-RSCMZZNTSA-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: 442.56

Molecular Weight (Monoisotopic): 442.2256

AlogP: 4.81

#Rotatable Bonds: 8

Polar Surface Area: 81.59

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.76

CX Basic pKa: 9.57

CX LogP: 3.69

CX LogD: 2.60

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.38

Np Likeness Score: -0.09

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