ID: ALA4790063

Max Phase: Preclinical

Molecular Formula: C29H36Cl2N2O3

Molecular Weight: 458.60

Molecule Type: Unknown

Representations

Canonical SMILES:  Cl.Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CCNCC2)cc1)c1ccccc1

Standard InChI:  InChI=1S/C29H34N2O3.2ClH/c32-21-4-7-28(23-5-2-1-3-6-23)29(24-8-12-26(33)13-9-24)25-10-14-27(15-11-25)34-22-20-31-18-16-30-17-19-31;;/h1-3,5-6,8-15,30,32-33H,4,7,16-22H2;2*1H/b29-28-;;

Standard InChI Key:  ABQWECDWYRSKQR-XLLSWMRESA-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: 458.60

Molecular Weight (Monoisotopic): 458.2569

AlogP: 4.41

#Rotatable Bonds: 10

Polar Surface Area: 64.96

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.70

CX Basic pKa: 9.38

CX LogP: 3.78

CX LogD: 2.75

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.39

Np Likeness Score: -0.22

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