(E)-4-(2,4-dichloro-5-methoxyphenylamino)-6-methoxy-7-(11-morpholinoundec-1-enyl)quinoline-3-carbonitrile

ID: ALA1098363

PubChem CID: 46889032

Max Phase: Preclinical

Molecular Formula: C33H40Cl2N4O3

Molecular Weight: 611.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(Nc2c(C#N)cnc3cc(/C=C/CCCCCCCCCN4CCOCC4)c(OC)cc23)c(Cl)cc1Cl

Standard InChI:  InChI=1S/C33H40Cl2N4O3/c1-40-31-19-26-29(37-23-25(22-36)33(26)38-30-21-32(41-2)28(35)20-27(30)34)18-24(31)12-10-8-6-4-3-5-7-9-11-13-39-14-16-42-17-15-39/h10,12,18-21,23H,3-9,11,13-17H2,1-2H3,(H,37,38)/b12-10+

Standard InChI Key:  PYCPJIWELLKLKR-ZRDIBKRKSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1098363

   (E)-4-(2,4-dichloro-5-methoxyphenylamino)-6-methoxy-7-(11-morpholinoundec-1-enyl)quinoline-3-carbonitrile

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: 611.61

Molecular Weight (Monoisotopic): 610.2477

AlogP: 8.64

#Rotatable Bonds: 15

Polar Surface Area: 79.64

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 7.77

CX LogP: 8.05

CX LogD: 7.53

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.17

Np Likeness Score: -0.84

References

1. Boschelli DH, Wang D, Wang Y, Wu B, Honores EE, Barrios Sosa AC, Chaudhary I, Golas J, Lucas J, Boschelli F..  (2010)  Optimization of 7-alkene-3-quinolinecarbonitriles as Src kinase inhibitors.,  20  (9): [PMID:20363128] [10.1016/j.bmcl.2010.03.025]

Source

Source(1):

• Scientific Literature