ID: ALA4793778

Max Phase: Preclinical

Molecular Formula: C30H38Cl2N2O2

Molecular Weight: 456.63

Molecule Type: Unknown

Representations

Canonical SMILES:  Cl.Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(NCCN2CCCCC2)cc1)c1ccccc1

Standard InChI:  InChI=1S/C30H36N2O2.2ClH/c33-23-7-10-29(24-8-3-1-4-9-24)30(26-13-17-28(34)18-14-26)25-11-15-27(16-12-25)31-19-22-32-20-5-2-6-21-32;;/h1,3-4,8-9,11-18,31,33-34H,2,5-7,10,19-23H2;2*1H/b30-29+;;

Standard InChI Key:  SYISRFOCORFOJD-NFOZGECASA-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: 456.63

Molecular Weight (Monoisotopic): 456.2777

AlogP: 6.02

#Rotatable Bonds: 10

Polar Surface Area: 55.73

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.64

CX Basic pKa: 9.27

CX LogP: 4.86

CX LogD: 3.89

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.33

Np Likeness Score: -0.39

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