(1S,4s)-4-hydroxy-4-(2-methyl-4-((R)-1-(3-(trifluoromethyl)phenyl)ethylamino)quinazolin-6-yl)cyclohexyl acetate

ID: ALA4540165

PubChem CID: 135177143

Max Phase: Preclinical

Molecular Formula: C26H28F3N3O3

Molecular Weight: 487.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)O[C@H]1CC[C@](O)(c2ccc3nc(C)nc(N[C@H](C)c4cccc(C(F)(F)F)c4)c3c2)CC1

Standard InChI:  InChI=1S/C26H28F3N3O3/c1-15(18-5-4-6-20(13-18)26(27,28)29)30-24-22-14-19(7-8-23(22)31-16(2)32-24)25(34)11-9-21(10-12-25)35-17(3)33/h4-8,13-15,21,34H,9-12H2,1-3H3,(H,30,31,32)/t15-,21-,25+/m1/s1

Standard InChI Key:  HUYHXYPWGPJHPM-RFHMVHFQSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4540165

   ---

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: 487.52

Molecular Weight (Monoisotopic): 487.2083

AlogP: 5.82

#Rotatable Bonds: 5

Polar Surface Area: 84.34

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.98

CX Basic pKa: 5.76

CX LogP: 4.95

CX LogD: 4.94

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.44

Np Likeness Score: -0.50

References

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

Source

Source(1):

• Patent Bioactivity Data