(S)-(3-((4-tert-butoxyphenoxy)methyl)-6-fluoro-3,4-dihydroisoquinolin-2(1H)-yl)(naphthalen-1-yl)methanone

ID: ALA4781178

Chembl Id: CHEMBL4781178

Cas Number: 1801185-08-9

PubChem CID: 91820666

Max Phase: Preclinical

Molecular Formula: C31H30FNO3

Molecular Weight: 483.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)Oc1ccc(OC[C@@H]2Cc3cc(F)ccc3CN2C(=O)c2cccc3ccccc23)cc1

Standard InChI:  InChI=1S/C31H30FNO3/c1-31(2,3)36-27-15-13-26(14-16-27)35-20-25-18-23-17-24(32)12-11-22(23)19-33(25)30(34)29-10-6-8-21-7-4-5-9-28(21)29/h4-17,25H,18-20H2,1-3H3/t25-/m0/s1

Standard InChI Key:  JIWBEKKHQWSDNN-VWLOTQADSA-N

Alternative Forms

1. Parent:

   

   ALA4781178

   [(3S)-6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone

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

Calculated Properties

Molecular Weight: 483.58

Molecular Weight (Monoisotopic): 483.2210

AlogP: 6.80

#Rotatable Bonds: 5

Polar Surface Area: 38.77

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.77

CX LogD: 6.77

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.31

Np Likeness Score: -0.90

References

1. Uriz-Huarte A,Date A,Ang H,Ali S,Brady HJM,Fuchter MJ.  (2020)  The transcriptional repressor REV-ERB as a novel target for disease.,  30  (17): [PMID:32738989] [10.1016/j.bmcl.2020.127395]

Source

Source(1):

• Scientific Literature