ID: ALA4794943

Max Phase: Preclinical

Molecular Formula: C30H35Cl2N3O3

Molecular Weight: 483.61

Molecule Type: Unknown

Representations

Canonical SMILES:  Cl.Cl.O=[N+]([O-])c1ccc(/C(=C(\CCCO)c2ccccc2)c2ccc(N3CCC4(CCNC4)C3)cc2)cc1

Standard InChI:  InChI=1S/C30H33N3O3.2ClH/c34-20-4-7-28(23-5-2-1-3-6-23)29(25-10-14-27(15-11-25)33(35)36)24-8-12-26(13-9-24)32-19-17-30(22-32)16-18-31-21-30;;/h1-3,5-6,8-15,31,34H,4,7,16-22H2;2*1H/b29-28+;;

Standard InChI Key:  YENOGENRXZMVGG-NTDCDQSISA-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: 483.61

Molecular Weight (Monoisotopic): 483.2522

AlogP: 5.52

#Rotatable Bonds: 8

Polar Surface Area: 78.64

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 10.98

CX LogP: 5.27

CX LogD: 2.19

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.25

Np Likeness Score: -0.38

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