rac-7-((pyridin-3-ylamino)(4-(trifluoromethyl)phenyl)methyl)quinolin-8-ol

ID: ALA1688559

Chembl Id: CHEMBL1688559

PubChem CID: 2976838

Max Phase: Preclinical

Molecular Formula: C22H16F3N3O

Molecular Weight: 395.38

Molecule Type: Small molecule

Names and Identifiers

Synonyms: CB 7967495 | CHEMBL1688559|rac-7-((pyridin-3-ylamino)(4-(trifluoromethyl)phenyl)methyl)quinolin-8-ol|BDBM50339143|CBKinase1_011827|CBKinase1_024227|SCHEMBL7980153|BDBM47307|DENCCOZMOOLBIS-UHFFFAOYSA-N|7-[(pyridin-3-ylamino)-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol|AKOS000359581|AKOS030259961|NCGC00187802-01|CB 7967495|US9023354, AD4-10942|BRD-A52545937-001-01-4

Canonical SMILES:  Oc1c(C(Nc2cccnc2)c2ccc(C(F)(F)F)cc2)ccc2cccnc12

Standard InChI:  InChI=1S/C22H16F3N3O/c23-22(24,25)16-8-5-15(6-9-16)19(28-17-4-2-11-26-13-17)18-10-7-14-3-1-12-27-20(14)21(18)29/h1-13,19,28-29H

Standard InChI Key:  DENCCOZMOOLBIS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1688559

   Rac-7-((pyridin-3-ylamino)(4-(trifluoromethyl)phenyl)methyl)quinolin-8-ol

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: 395.38

Molecular Weight (Monoisotopic): 395.1245

AlogP: 5.56

#Rotatable Bonds: 4

Polar Surface Area: 58.04

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.53

CX Basic pKa: 5.25

CX LogP: 4.47

CX LogD: 4.43

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.48

Np Likeness Score: -1.26

References

1. Roxas-Duncan V, Enyedy I, Montgomery VA, Eccard VS, Carrington MA, Lai H, Gul N, Yang DC, Smith LA..  (2009)  Identification and biochemical characterization of small-molecule inhibitors of Clostridium botulinum neurotoxin serotype A.,  53  (8): [PMID:19528275] [10.1128/aac.00141-09]

2. PubChem BioAssay data set, 

3.  (2015)  Combination therapy with MDM2 and EFGR inhibitors, 

Source

Source(3):

• Scientific Literature
• PubChem BioAssays
• BindingDB Database