(1r,4R)-1-(4-((R)-1-(2-fluoro-3-(trifluoromethyl)phenyl)ethylamino)-2-methylquinazolin-6-yl)cyclohexane-1,4-diol

ID: ALA4513298

PubChem CID: 155538847

Max Phase: Preclinical

Molecular Formula: C24H25F4N3O2

Molecular Weight: 463.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2F)c2cc([C@]3(O)CC[C@H](O)CC3)ccc2n1

Standard InChI:  InChI=1S/C24H25F4N3O2/c1-13(17-4-3-5-19(21(17)25)24(26,27)28)29-22-18-12-15(6-7-20(18)30-14(2)31-22)23(33)10-8-16(32)9-11-23/h3-7,12-13,16,32-33H,8-11H2,1-2H3,(H,29,30,31)/t13-,16-,23-/m1/s1

Standard InChI Key:  JBJQVINNHLYPLR-DBOTXTLRSA-N

Molfile:  

 
     RDKit          2D

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    7.0906   -4.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7990   -4.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5042   -4.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5057   -6.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6204   -7.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0921   -3.4316    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3821   -4.6560    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3766   -3.8383    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7357   -8.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4311   -7.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4195   -7.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7064   -6.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0049   -7.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0185   -8.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0899   -5.8872    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0
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  1 21  1  0
  3  2  1  0
  2 23  1  0
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  2 25  1  0
  1 26  1  0
  1 30  1  0
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 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  6
  1 32  1  1
  4 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4513298

   ---

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: 463.48

Molecular Weight (Monoisotopic): 463.1883

AlogP: 5.39

#Rotatable Bonds: 4

Polar Surface Area: 78.27

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.95

CX Basic pKa: 5.76

CX LogP: 4.68

CX LogD: 4.68

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.45

Np Likeness Score: -0.63

References

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

Source

Source(1):

• Patent Bioactivity Data