(R)-2-methyl-6-(1-(piperidin-4-yl)-1H-pyrazol-4-yl)-N-(1-(3-(trifluoromethyl)phenyl)ethyl)quinazolin-4-amine

ID: ALA4476563

PubChem CID: 135176687

Max Phase: Preclinical

Molecular Formula: C26H27F3N6

Molecular Weight: 480.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2cc(-c3cnn(C4CCNCC4)c3)ccc2n1

Standard InChI:  InChI=1S/C26H27F3N6/c1-16(18-4-3-5-21(12-18)26(27,28)29)32-25-23-13-19(6-7-24(23)33-17(2)34-25)20-14-31-35(15-20)22-8-10-30-11-9-22/h3-7,12-16,22,30H,8-11H2,1-2H3,(H,32,33,34)/t16-/m1/s1

Standard InChI Key:  AVFFOPWAAFEDSK-MRXNPFEDSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4476563

   ---

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: 480.54

Molecular Weight (Monoisotopic): 480.2249

AlogP: 5.92

#Rotatable Bonds: 5

Polar Surface Area: 67.66

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.12

CX LogP: 4.77

CX LogD: 2.12

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.37

Np Likeness Score: -1.42

References

1.  (2018)  Novel benzylamino substituted quinazolines and derivatives as sos1 inhibitors, 

Source

Source(1):

• Patent Bioactivity Data