5-(((3,4-Difluorobenzyl)(pyridin-3-ylmethyl)amino)methyl)-thiophene-2-carbonitrile

ID: ALA2381193

Chembl Id: CHEMBL2381193

PubChem CID: 71682938

Max Phase: Preclinical

Molecular Formula: C19H15F2N3S

Molecular Weight: 355.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1ccc(CN(Cc2cccnc2)Cc2ccc(F)c(F)c2)s1

Standard InChI:  InChI=1S/C19H15F2N3S/c20-18-6-3-14(8-19(18)21)11-24(12-15-2-1-7-23-10-15)13-17-5-4-16(9-22)25-17/h1-8,10H,11-13H2

Standard InChI Key:  GQSSFCHTFUVDRF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2381193

   5-[[(3,4-Difluorophenyl)methyl-(3-pyridylmethyl)amino]methyl]thiophene-2-carbonitrile

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 355.41

Molecular Weight (Monoisotopic): 355.0955

AlogP: 4.50

#Rotatable Bonds: 6

Polar Surface Area: 39.92

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.10

CX LogP: 4.33

CX LogD: 4.31

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.65

Np Likeness Score: -2.08

References

1. Trump RP, Bresciani S, Cooper AW, Tellam JP, Wojno J, Blaikley J, Orband-Miller LA, Kashatus JA, Boudjelal M, Dawson HC, Loudon A, Ray D, Grant D, Farrow SN, Willson TM, Tomkinson NC..  (2013)  Optimized chemical probes for REV-ERBα.,  56  (11): [PMID:23656296] [10.1021/jm400458q]

2. 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