ethyl 2-(5-methylfuran-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

ID: ALA4799119

Chembl Id: CHEMBL4799119

PubChem CID: 71505526

Max Phase: Preclinical

Molecular Formula: C18H19NO4

Molecular Weight: 313.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1Cc2ccccc2CN1C(=O)c1ccc(C)o1

Standard InChI:  InChI=1S/C18H19NO4/c1-3-22-18(21)15-10-13-6-4-5-7-14(13)11-19(15)17(20)16-9-8-12(2)23-16/h4-9,15H,3,10-11H2,1-2H3

Standard InChI Key:  LEDRGFOIEXSVEF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4799119

   ethyl 2-(5-methylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

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: 313.35

Molecular Weight (Monoisotopic): 313.1314

AlogP: 2.72

#Rotatable Bonds: 3

Polar Surface Area: 59.75

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.49

CX LogD: 2.49

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.82

Np Likeness Score: -1.19

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