(1R,4r)-4-(4-((R)-1-(3-amino-5-(trifluoromethyl)phenyl)ethylamino)-2-methylquinazolin-6-yl)-N-(2-methoxyethyl)-N-methylcyclohexanecarboxamide

ID: ALA4474160

PubChem CID: 155536998

Max Phase: Preclinical

Molecular Formula: C29H36F3N5O2

Molecular Weight: 543.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COCCN(C)C(=O)[C@H]1CC[C@H](c2ccc3nc(C)nc(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)c3c2)CC1

Standard InChI:  InChI=1S/C29H36F3N5O2/c1-17(22-13-23(29(30,31)32)16-24(33)14-22)34-27-25-15-21(9-10-26(25)35-18(2)36-27)19-5-7-20(8-6-19)28(38)37(3)11-12-39-4/h9-10,13-17,19-20H,5-8,11-12,33H2,1-4H3,(H,34,35,36)/t17-,19-,20-/m1/s1

Standard InChI Key:  ILEAWXKITCTYRN-MISYRCLQSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4474160

   ---

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: 543.63

Molecular Weight (Monoisotopic): 543.2821

AlogP: 6.09

#Rotatable Bonds: 8

Polar Surface Area: 93.37

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 5.89

CX LogP: 5.20

CX LogD: 5.19

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.33

Np Likeness Score: -1.37

References

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

Source

Source(1):

• Patent Bioactivity Data