ID: ALA4793939

Max Phase: Preclinical

Molecular Formula: C32H38Cl2N2O2

Molecular Weight: 480.65

Molecule Type: Unknown

Representations

Canonical SMILES:  Cl.Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc2c(ccn2CCN2CCCCC2)c1)c1ccccc1

Standard InChI:  InChI=1S/C32H36N2O2.2ClH/c35-23-7-10-30(25-8-3-1-4-9-25)32(26-11-14-29(36)15-12-26)28-13-16-31-27(24-28)17-20-34(31)22-21-33-18-5-2-6-19-33;;/h1,3-4,8-9,11-17,20,24,35-36H,2,5-7,10,18-19,21-23H2;2*1H/b32-30-;;

Standard InChI Key:  OLXHGCUPIAJBMW-QQNRCNHKSA-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: 480.65

Molecular Weight (Monoisotopic): 480.2777

AlogP: 6.56

#Rotatable Bonds: 9

Polar Surface Area: 48.63

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.11

CX Basic pKa: 9.72

CX LogP: 5.64

CX LogD: 4.33

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.27

Np Likeness Score: -0.40

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