(R)-6-chloro-N-(4-(1-(2-(dimethylamino)-7-methylquinazolin-4-ylamino)ethyl)phenyl)nicotinamide

ID: ALA3923806

PubChem CID: 87630628

Max Phase: Preclinical

Molecular Formula: C25H25ClN6O

Molecular Weight: 460.97

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc2c(N[C@H](C)c3ccc(NC(=O)c4ccc(Cl)nc4)cc3)nc(N(C)C)nc2c1

Standard InChI:  InChI=1S/C25H25ClN6O/c1-15-5-11-20-21(13-15)30-25(32(3)4)31-23(20)28-16(2)17-6-9-19(10-7-17)29-24(33)18-8-12-22(26)27-14-18/h5-14,16H,1-4H3,(H,29,33)(H,28,30,31)/t16-/m1/s1

Standard InChI Key:  FDVIIYLZXNBDQS-MRXNPFEDSA-N

Molfile:  

     RDKit          2D

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    6.6337   -5.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6337   -6.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9287   -7.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3428   -4.6019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0519   -5.8276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7568   -5.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5891   -5.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2982   -5.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0031   -5.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7122   -5.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7122   -6.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0031   -7.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2982   -6.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4172   -7.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1709   -7.0534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4659   -6.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1709   -7.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5106   -7.0534    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 18 22  1  0
 16 18  1  0
 13 16  1  0
  9 10  1  0
  5 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3923806

   6-chloro-N-[4-[(1R)-1-[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxamide

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: 460.97

Molecular Weight (Monoisotopic): 460.1778

AlogP: 5.48

#Rotatable Bonds: 6

Polar Surface Area: 83.04

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 6.99

CX LogP: 5.63

CX LogD: 5.49

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.37

Np Likeness Score: -1.79

References

1.  (2009)  Amino-substituted quinazoline derivatives as inhibitors of Beta-catenin/TCF-4 pathway and cancer treatment agents, 

Source

Source(1):

• Patent Bioactivity Data