ID: ALA4800204

Max Phase: Preclinical

Molecular Formula: C29H35Cl2N3O3

Molecular Weight: 471.60

Molecule Type: Unknown

Representations

Canonical SMILES:  CN1CCN(Cc2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc([N+](=O)[O-])cc3)cc2)CC1.Cl.Cl

Standard InChI:  InChI=1S/C29H33N3O3.2ClH/c1-30-17-19-31(20-18-30)22-23-9-11-25(12-10-23)29(26-13-15-27(16-14-26)32(34)35)28(8-5-21-33)24-6-3-2-4-7-24;;/h2-4,6-7,9-16,33H,5,8,17-22H2,1H3;2*1H/b29-28+;;

Standard InChI Key:  UCIMILFIFJETNJ-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: 471.60

Molecular Weight (Monoisotopic): 471.2522

AlogP: 5.07

#Rotatable Bonds: 9

Polar Surface Area: 69.85

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.99

CX LogP: 5.23

CX LogD: 4.53

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.27

Np Likeness Score: -0.67

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