6-ethyl-N-(2-fluoro-3-(trifluoromethyl)phenyl)-3'-(imidazo[1,2-a]pyrazin-3-yl)-5'-methyl-[1,1'-biphenyl]-3-carboxamide

ID: ALA4547295

PubChem CID: 155553503

Max Phase: Preclinical

Molecular Formula: C29H22F4N4O

Molecular Weight: 518.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2F)cc1-c1cc(C)cc(-c2cnc3cnccn23)c1

Standard InChI:  InChI=1S/C29H22F4N4O/c1-3-18-7-8-19(28(38)36-24-6-4-5-23(27(24)30)29(31,32)33)14-22(18)20-11-17(2)12-21(13-20)25-15-35-26-16-34-9-10-37(25)26/h4-16H,3H2,1-2H3,(H,36,38)

Standard InChI Key:  LQBSFUBGTMSCSY-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4547295

   ---

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: 518.51

Molecular Weight (Monoisotopic): 518.1730

AlogP: 7.34

#Rotatable Bonds: 5

Polar Surface Area: 59.29

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 2.91

CX LogP: 6.34

CX LogD: 6.34

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.25

Np Likeness Score: -1.44

References

1. Mo C, Zhang Z, Li Y, Huang M, Zou J, Luo J, Tu ZC, Xu Y, Ren X, Ding K, Lu X..  (2020)  Design and Optimization of 3'-(Imidazo[1,2-a]pyrazin-3-yl)-[1,1'-biphenyl]-3-carboxamides as Selective DDR1 Inhibitors.,  11  (3): [PMID:32184973] [10.1021/acsmedchemlett.9b00495]

Source

Source(1):

• Scientific Literature