(R)-1-(4-(4-(1-(3-(1,1-difluoro-2-hydroxyethyl)phenyl)ethylamino)-7-methoxy-2-methylquinazolin-6-yl)-5,6-dihydropyridin-1(2H)-yl)ethanone

ID: ALA4476562

PubChem CID: 155538465

Max Phase: Preclinical

Molecular Formula: C27H30F2N4O3

Molecular Weight: 496.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)CO)c3)c2cc1C1=CCN(C(C)=O)CC1

Standard InChI:  InChI=1S/C27H30F2N4O3/c1-16(20-6-5-7-21(12-20)27(28,29)15-34)30-26-23-13-22(19-8-10-33(11-9-19)18(3)35)25(36-4)14-24(23)31-17(2)32-26/h5-8,12-14,16,34H,9-11,15H2,1-4H3,(H,30,31,32)/t16-/m1/s1

Standard InChI Key:  BEEKEUHIOTVZFH-MRXNPFEDSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4476562

   ---

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: 496.56

Molecular Weight (Monoisotopic): 496.2286

AlogP: 4.84

#Rotatable Bonds: 7

Polar Surface Area: 87.58

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.69

CX Basic pKa: 6.29

CX LogP: 3.90

CX LogD: 3.87

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.49

Np Likeness Score: -0.87

References

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

Source

Source(1):

• Patent Bioactivity Data