(R)-1-(4-(4-(1-(5-amino-2-fluoro-3-(trifluoromethyl)phenyl)ethylamino)-7-methoxy-2-methylquinazolin-6-yl)piperidin-1-yl)ethanone

ID: ALA4475551

PubChem CID: 155537814

Max Phase: Preclinical

Molecular Formula: C26H29F4N5O2

Molecular Weight: 519.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3F)c2cc1C1CCN(C(C)=O)CC1

Standard InChI:  InChI=1S/C26H29F4N5O2/c1-13(18-9-17(31)10-21(24(18)27)26(28,29)30)32-25-20-11-19(16-5-7-35(8-6-16)15(3)36)23(37-4)12-22(20)33-14(2)34-25/h9-13,16H,5-8,31H2,1-4H3,(H,32,33,34)/t13-/m1/s1

Standard InChI Key:  ZIYRSSBEELSVRD-CYBMUJFWSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4475551

   ---

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: 519.54

Molecular Weight (Monoisotopic): 519.2257

AlogP: 5.59

#Rotatable Bonds: 5

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: 6.24

CX LogP: 4.09

CX LogD: 4.06

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.34

Np Likeness Score: -1.03

References

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

Source

Source(1):

• Patent Bioactivity Data