1,4:3,6-dianhydro-2-O-[4-[(4-bromo-3-chlorophenyl)amino]-6-(methyloxy)quinazolin-7-yl]-5-O-(methylsulfonyl)-D-glucitol

ID: ALA3986082

PubChem CID: 134156813

Max Phase: Preclinical

Molecular Formula: C22H21BrClN3O7S

Molecular Weight: 586.85

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2c(Nc3ccc(Br)c(Cl)c3)ncnc2cc1O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2OS(C)(=O)=O

Standard InChI:  InChI=1S/C22H21BrClN3O7S/c1-30-16-6-12-15(25-10-26-22(12)27-11-3-4-13(23)14(24)5-11)7-17(16)33-18-8-31-21-19(9-32-20(18)21)34-35(2,28)29/h3-7,10,18-21H,8-9H2,1-2H3,(H,25,26,27)/t18-,19+,20-,21-/m1/s1

Standard InChI Key:  PWDUFJSWDUGFRW-PLACYPQZSA-N

Molfile:  

     RDKit          2D

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    3.5748  -13.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2746  -10.5173    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3986082

   ---

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: 586.85

Molecular Weight (Monoisotopic): 584.9972

AlogP: 3.69

#Rotatable Bonds: 7

Polar Surface Area: 118.10

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.59

CX LogP: 3.57

CX LogD: 3.56

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.41

Np Likeness Score: -0.54

References

1.  (2009)  Receptor-type kinase modulators and methods of use, 

Source

Source(1):

• Patent Bioactivity Data