(R)-1-(4-(4-(1-(3-amino-5-(trifluoromethyl)phenyl)ethylamino)-2,7-dimethylquinazolin-6-yl)piperidin-1-yl)-2-methoxyethanone

ID: ALA4474479

PubChem CID: 155537096

Max Phase: Preclinical

Molecular Formula: C27H32F3N5O2

Molecular Weight: 515.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COCC(=O)N1CCC(c2cc3c(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)nc(C)nc3cc2C)CC1

Standard InChI:  InChI=1S/C27H32F3N5O2/c1-15-9-24-23(13-22(15)18-5-7-35(8-6-18)25(36)14-37-4)26(34-17(3)33-24)32-16(2)19-10-20(27(28,29)30)12-21(31)11-19/h9-13,16,18H,5-8,14,31H2,1-4H3,(H,32,33,34)/t16-/m1/s1

Standard InChI Key:  STEOLKHAZSDTRK-MRXNPFEDSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4474479

   ---

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: 515.58

Molecular Weight (Monoisotopic): 515.2508

AlogP: 5.37

#Rotatable Bonds: 6

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: 6.25

CX LogP: 4.41

CX LogD: 4.38

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.43

Np Likeness Score: -1.29

References

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

Source

Source(1):

• Patent Bioactivity Data