N-cyclopropyl-3-(7-methoxy-2-methyl-4-((R)-1-(3-(trifluoromethyl)phenyl)ethylamino)quinazolin-6-yl)butanamide

ID: ALA4474106

PubChem CID: 155536528

Max Phase: Preclinical

Molecular Formula: C26H29F3N4O2

Molecular Weight: 486.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3)c2cc1C(C)CC(=O)NC1CC1

Standard InChI:  InChI=1S/C26H29F3N4O2/c1-14(10-24(34)33-19-8-9-19)20-12-21-22(13-23(20)35-4)31-16(3)32-25(21)30-15(2)17-6-5-7-18(11-17)26(27,28)29/h5-7,11-15,19H,8-10H2,1-4H3,(H,33,34)(H,30,31,32)/t14?,15-/m1/s1

Standard InChI Key:  FSQXZKDMTKRPRN-YSSOQSIOSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4474106

   ---

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: 486.54

Molecular Weight (Monoisotopic): 486.2243

AlogP: 5.91

#Rotatable Bonds: 8

Polar Surface Area: 76.14

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 6.24

CX LogP: 5.20

CX LogD: 5.17

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.41

Np Likeness Score: -1.31

References

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

Source

Source(1):

• Patent Bioactivity Data