2-(4-((4-chlorobenzyl)(methyl)amino)phenyl)-5-(2-methoxyethylamino)oxazole-4-carbonitrile

ID: ALA4763333

Chembl Id: CHEMBL4763333

PubChem CID: 162659800

Max Phase: Preclinical

Molecular Formula: C21H21ClN4O2

Molecular Weight: 396.88

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COCCNc1oc(-c2ccc(N(C)Cc3ccc(Cl)cc3)cc2)nc1C#N

Standard InChI:  InChI=1S/C21H21ClN4O2/c1-26(14-15-3-7-17(22)8-4-15)18-9-5-16(6-10-18)20-25-19(13-23)21(28-20)24-11-12-27-2/h3-10,24H,11-12,14H2,1-2H3

Standard InChI Key:  REPYPLJBEDYASE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4763333

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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: 396.88

Molecular Weight (Monoisotopic): 396.1353

AlogP: 4.56

#Rotatable Bonds: 8

Polar Surface Area: 74.32

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.89

CX Basic pKa: 2.34

CX LogP: 4.13

CX LogD: 4.13

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.56

Np Likeness Score: -2.05

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