ID: ALA4800141

Max Phase: Preclinical

Molecular Formula: C29H33ClN4O2

Molecular Weight: 468.60

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(C)CCn1cc(-c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(O)cc3)cc2)nn1.Cl

Standard InChI:  InChI=1S/C29H32N4O2.ClH/c1-32(2)18-19-33-21-28(30-31-33)23-10-12-24(13-11-23)29(25-14-16-26(35)17-15-25)27(9-6-20-34)22-7-4-3-5-8-22;/h3-5,7-8,10-17,21,34-35H,6,9,18-20H2,1-2H3;1H/b29-27+;

Standard InChI Key:  YWVNXRAKVDQIJK-HEKQOYCRSA-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: 468.60

Molecular Weight (Monoisotopic): 468.2525

AlogP: 4.94

#Rotatable Bonds: 10

Polar Surface Area: 74.41

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.42

CX Basic pKa: 8.53

CX LogP: 4.99

CX LogD: 4.06

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.32

Np Likeness Score: -0.60

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