US9173869, 53

ID: ALA3944845

PubChem CID: 11525941

Max Phase: Preclinical

Molecular Formula: C24H19Cl2FN4O2

Molecular Weight: 485.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(c1nc2ccccc2c(=O)n1-c1ccc(F)cc1)N(C)C(=O)Nc1ccc(Cl)c(Cl)c1

Standard InChI:  InChI=1S/C24H19Cl2FN4O2/c1-14(30(2)24(33)28-16-9-12-19(25)20(26)13-16)22-29-21-6-4-3-5-18(21)23(32)31(22)17-10-7-15(27)8-11-17/h3-14H,1-2H3,(H,28,33)

Standard InChI Key:  HKLBXIQWBMLPSJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    2.6003   -1.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990   -0.7455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8969    0.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2024   -2.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4990   -0.7409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -1.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0994   -0.7387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984   -1.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0995   -4.9387    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2991    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383   -1.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978   -3.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2955   -5.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048   -6.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0067   -7.2009    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3026   -5.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3002   -3.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
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 11 13  1  0
 13 14  1  0
 13 15  2  0
 15  8  1  0
  2 16  1  0
 16 17  2  0
 17 18  1  0
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 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
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 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 16  1  0
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 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3944845

   3-(3,4-Dichlorophenyl)-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methylurea

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: 485.35

Molecular Weight (Monoisotopic): 484.0869

AlogP: 6.06

#Rotatable Bonds: 4

Polar Surface Area: 67.23

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.09

CX Basic pKa: 0.44

CX LogP: 5.60

CX LogD: 5.60

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.38

Np Likeness Score: -1.76

References

1.  (2015)  Mediators of hedgehog signaling pathways, compositions and uses related thereto, 

Source

Source(1):

• BindingDB Database