(R)-N,N-dimethyl-2-(5-(2-methyl-4-(1-m-tolylethylamino)quinazolin-6-yl)-2-oxopyridin-1(2H)-yl)acetamide

ID: ALA4476673

PubChem CID: 149233990

Max Phase: Preclinical

Molecular Formula: C27H29N5O2

Molecular Weight: 455.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccc([C@@H](C)Nc2nc(C)nc3ccc(-c4ccc(=O)n(CC(=O)N(C)C)c4)cc23)c1

Standard InChI:  InChI=1S/C27H29N5O2/c1-17-7-6-8-20(13-17)18(2)28-27-23-14-21(9-11-24(23)29-19(3)30-27)22-10-12-25(33)32(15-22)16-26(34)31(4)5/h6-15,18H,16H2,1-5H3,(H,28,29,30)/t18-/m1/s1

Standard InChI Key:  XKVWHQOYANVVLE-GOSISDBHSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4476673

   ---

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: 455.56

Molecular Weight (Monoisotopic): 455.2321

AlogP: 4.34

#Rotatable Bonds: 6

Polar Surface Area: 80.12

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.73

CX LogP: 4.12

CX LogD: 4.11

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.47

Np Likeness Score: -1.62

References

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

Source

Source(1):

• Patent Bioactivity Data