1,4:3,6-dianhydro-2-deoxy-5-O-[4-{[3,4-dichloro-2-(4-methylpiperazin-1-yl)phenyl]amino}-6-(methyloxy)quinazolin-7-yl]-2-fluoro-L-iditol

ID: ALA3985116

PubChem CID: 67161450

Max Phase: Preclinical

Molecular Formula: C26H28Cl2FN5O4

Molecular Weight: 564.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2c(Nc3ccc(Cl)c(Cl)c3N3CCN(C)CC3)ncnc2cc1O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2F

Standard InChI:  InChI=1S/C26H28Cl2FN5O4/c1-33-5-7-34(8-6-33)23-17(4-3-15(27)22(23)28)32-26-14-9-19(35-2)20(10-18(14)30-13-31-26)38-21-12-37-24-16(29)11-36-25(21)24/h3-4,9-10,13,16,21,24-25H,5-8,11-12H2,1-2H3,(H,30,31,32)/t16-,21-,24+,25+/m0/s1

Standard InChI Key:  UIBFVYOIDXCKPI-YPWPWMHZSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3985116

   7-[[(3S,3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-[3,4-dichloro-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxyquinazolin-4-amine

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: 564.45

Molecular Weight (Monoisotopic): 563.1502

AlogP: 4.32

#Rotatable Bonds: 6

Polar Surface Area: 81.21

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 6.77

CX LogP: 4.31

CX LogD: 4.22

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.47

Np Likeness Score: -0.71

References

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

Source

Source(1):

• Patent Bioactivity Data