ID: ALA4795473

Max Phase: Preclinical

Molecular Formula: C30H35ClN2O3

Molecular Weight: 470.61

Molecule Type: Unknown

Representations

Canonical SMILES:  Cl.O=C(CN1CCCCC1)Nc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1

Standard InChI:  InChI=1S/C30H34N2O3.ClH/c33-21-7-10-28(23-8-3-1-4-9-23)30(25-13-17-27(34)18-14-25)24-11-15-26(16-12-24)31-29(35)22-32-19-5-2-6-20-32;/h1,3-4,8-9,11-18,33-34H,2,5-7,10,19-22H2,(H,31,35);1H/b30-28+;

Standard InChI Key:  COSFJYSCSGYOQZ-JOTHOCIUSA-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: 470.61

Molecular Weight (Monoisotopic): 470.2569

AlogP: 5.55

#Rotatable Bonds: 9

Polar Surface Area: 72.80

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.86

CX Basic pKa: 7.29

CX LogP: 5.04

CX LogD: 4.90

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.36

Np Likeness Score: -0.63

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