2,2-difluoro-2-(3-((R)-1-(7-methoxy-2-methyl-6-((R)-tetrahydrofuran-3-yloxy)quinazolin-4-ylamino)ethyl)phenyl)ethanol

ID: ALA4540709

PubChem CID: 148949053

Max Phase: Preclinical

Molecular Formula: C24H27F2N3O4

Molecular Weight: 459.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)CO)c3)c2cc1O[C@@H]1CCOC1

Standard InChI:  InChI=1S/C24H27F2N3O4/c1-14(16-5-4-6-17(9-16)24(25,26)13-30)27-23-19-10-22(33-18-7-8-32-12-18)21(31-3)11-20(19)28-15(2)29-23/h4-6,9-11,14,18,30H,7-8,12-13H2,1-3H3,(H,27,28,29)/t14-,18-/m1/s1

Standard InChI Key:  PPMMZLFNJBDHFU-RDTXWAMCSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4540709

   ---

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: 459.49

Molecular Weight (Monoisotopic): 459.1970

AlogP: 4.37

#Rotatable Bonds: 8

Polar Surface Area: 85.73

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.69

CX Basic pKa: 6.40

CX LogP: 3.71

CX LogD: 3.67

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.52

Np Likeness Score: -0.58

References

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

Source

Source(1):

• Patent Bioactivity Data