1-((S)-3-(7-methoxy-2-methyl-4-((R)-1-m-tolylethylamino)quinazolin-6-yloxy)pyrrolidin-1-yl)ethanone

ID: ALA4475185

PubChem CID: 153283551

Max Phase: Preclinical

Molecular Formula: C25H30N4O3

Molecular Weight: 434.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2nc(C)nc(N[C@H](C)c3cccc(C)c3)c2cc1O[C@H]1CCN(C(C)=O)C1

Standard InChI:  InChI=1S/C25H30N4O3/c1-15-7-6-8-19(11-15)16(2)26-25-21-12-24(32-20-9-10-29(14-20)18(4)30)23(31-5)13-22(21)27-17(3)28-25/h6-8,11-13,16,20H,9-10,14H2,1-5H3,(H,26,27,28)/t16-,20+/m1/s1

Standard InChI Key:  HLMVRXZLQMUHAI-UZLBHIALSA-N

Molfile:  

 
     RDKit          2D

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   13.0687   -4.8699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2515   -4.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2101   -3.4616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 28 22  1  0
  1 29  1  0
 26 30  1  0
 30 31  1  0
 30 32  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4475185

   ---

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: 434.54

Molecular Weight (Monoisotopic): 434.2318

AlogP: 4.43

#Rotatable Bonds: 6

Polar Surface Area: 76.58

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.40

CX LogP: 3.64

CX LogD: 3.60

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.62

Np Likeness Score: -1.20

References

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

Source

Source(1):

• Patent Bioactivity Data