ID: ALA4791981

Max Phase: Preclinical

Molecular Formula: C29H34ClNO3

Molecular Weight: 443.59

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C29H33NO3.ClH/c1-30-19-5-9-25(30)21-33-27-17-13-24(14-18-27)29(23-11-15-26(32)16-12-23)28(10-6-20-31)22-7-3-2-4-8-22;/h2-4,7-8,11-18,25,31-32H,5-6,9-10,19-21H2,1H3;1H/b29-28-;/t25-;/m0./s1

Standard InChI Key:  OCAIWVBOBFRZBY-CJGRHYNCSA-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: 443.59

Molecular Weight (Monoisotopic): 443.2460

AlogP: 5.60

#Rotatable Bonds: 9

Polar Surface Area: 52.93

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.50

CX Basic pKa: 8.82

CX LogP: 5.08

CX LogD: 3.95

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.42

Np Likeness Score: 0.18

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