ID: ALA4789507

Max Phase: Preclinical

Molecular Formula: C31H36Cl2N2O3

Molecular Weight: 482.62

Molecule Type: Unknown

Representations

Canonical SMILES:  Cl.Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc2oc(CCN3CCNCC3)cc2c1)c1ccccc1

Standard InChI:  InChI=1S/C31H34N2O3.2ClH/c34-20-4-7-29(23-5-2-1-3-6-23)31(24-8-11-27(35)12-9-24)25-10-13-30-26(21-25)22-28(36-30)14-17-33-18-15-32-16-19-33;;/h1-3,5-6,8-13,21-22,32,34-35H,4,7,14-20H2;2*1H/b31-29-;;

Standard InChI Key:  WPRUAIANRUNZPE-PBYGZKADSA-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: 482.62

Molecular Weight (Monoisotopic): 482.2569

AlogP: 5.32

#Rotatable Bonds: 9

Polar Surface Area: 68.87

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.60

CX Basic pKa: 9.00

CX LogP: 4.15

CX LogD: 2.91

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.28

Np Likeness Score: 0.06

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