SID865208

ID: ALA1604968

PubChem CID: 666458

Max Phase: Preclinical

Molecular Formula: C20H21N3O2

Molecular Weight: 335.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1c2ccccc2nc(-c2ccccc2)n1CCN1CCOCC1

Standard InChI:  InChI=1S/C20H21N3O2/c24-20-17-8-4-5-9-18(17)21-19(16-6-2-1-3-7-16)23(20)11-10-22-12-14-25-15-13-22/h1-9H,10-15H2

Standard InChI Key:  HZVFVWUFELETJT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   -4.4920   -2.3181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6342    0.1569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9197    1.3944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0631   -1.4931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6342    0.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2052    0.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2052    0.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3486    1.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3486   -0.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5093   -0.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5093    1.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3486    2.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237    0.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3486   -1.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237    0.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7776    1.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0631    2.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7776    2.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7776   -1.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0631   -2.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4920   -1.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7776   -2.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0
  2 24  1  0
  2 25  1  0
  3  6  1  0
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  3 11  1  0
  4  6  2  0
  4  9  1  0
  5 17  1  0
  5 22  1  0
  5 23  1  0
  6 10  1  0
  7  8  1  0
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  7 12  2  0
  9 13  2  0
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 23 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604968

   3-(2-Morpholin-4-ylethyl)-2-phenylquinazolin-4-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 335.41

Molecular Weight (Monoisotopic): 335.1634

AlogP: 2.40

#Rotatable Bonds: 4

Polar Surface Area: 47.36

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.76

CX LogP: 2.65

CX LogD: 2.64

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.73

Np Likeness Score: -1.44

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays