SID24268398

ID: ALA2145404

PubChem CID: 15988234

Max Phase: Preclinical

Molecular Formula: C28H29N3O7

Molecular Weight: 519.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(OC)cc(-n2c(=O)c3ccccc3n(CC(=O)NCCc3ccc(OC)c(OC)c3)c2=O)c1

Standard InChI:  InChI=1S/C28H29N3O7/c1-35-20-14-19(15-21(16-20)36-2)31-27(33)22-7-5-6-8-23(22)30(28(31)34)17-26(32)29-12-11-18-9-10-24(37-3)25(13-18)38-4/h5-10,13-16H,11-12,17H2,1-4H3,(H,29,32)

Standard InChI Key:  XLAOVVJJOOMHRX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    6.6670   -9.1420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0420   -7.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4500   -5.0290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4920  -10.0420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9170  -15.5290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3290  -14.6290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8670   -7.7670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0790   -9.1380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2790  -11.4170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6630   -7.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -9.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4500   -5.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7000   -8.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7000   -7.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2790  -10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2420   -6.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7000  -13.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4920  -11.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9170  -14.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1250  -14.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7000  -14.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4920  -12.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9170  -12.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1250  -13.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0290   -8.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2420   -4.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7000  -16.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3290  -15.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0
  2 14  2  0
  3 21  1  0
  3 35  1  0
  4 22  1  0
  4 36  1  0
  5 25  2  0
  6 29  1  0
  6 37  1  0
  7 30  1  0
  7 38  1  0
  8 13  1  0
  8 14  1  0
  8 15  1  0
  9 11  1  0
  9 14  1  0
  9 18  1  0
 10 25  1  0
 10 28  1  0
 11 12  2  0
 11 16  1  0
 12 13  1  0
 12 17  1  0
 15 19  2  0
 15 20  1  0
 16 23  2  0
 17 24  2  0
 18 25  1  0
 19 22  1  0
 20 21  2  0
 21 26  1  0
 22 26  2  0
 23 24  1  0
 27 31  2  0
 27 32  1  0
 27 33  1  0
 28 32  1  0
 29 30  2  0
 29 31  1  0
 30 34  1  0
 33 34  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA2145404

   N-(3,4-dimethoxyphenethyl)-2-(3-(3,5-dimethoxyphenyl)-2,4-dioxo-3,4-dihydroquinazolin-1(2H)-yl)acetamide

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: 519.55

Molecular Weight (Monoisotopic): 519.2006

AlogP: 2.55

#Rotatable Bonds: 10

Polar Surface Area: 110.02

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.77

CX LogD: 2.77

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.34

Np Likeness Score: -1.00

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays