(S)-6-chloro-N-(4-(1-(2-(dimethylamino)-8-methylquinazolin-4-ylamino)ethyl)phenyl)nicotinamide

ID: ALA3897423

PubChem CID: 87630402

Max Phase: Preclinical

Molecular Formula: C25H25ClN6O

Molecular Weight: 460.97

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc2c(N[C@@H](C)c3ccc(NC(=O)c4ccc(Cl)nc4)cc3)nc(N(C)C)nc12

Standard InChI:  InChI=1S/C25H25ClN6O/c1-15-6-5-7-20-22(15)30-25(32(3)4)31-23(20)28-16(2)17-8-11-19(12-9-17)29-24(33)18-10-13-21(26)27-14-18/h5-14,16H,1-4H3,(H,29,33)(H,28,30,31)/t16-/m0/s1

Standard InChI Key:  QLOFWZQHBRWCBS-INIZCTEOSA-N

Molfile:  

     RDKit          2D

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   37.3265   -3.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3265   -4.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6174   -5.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   36.6174   -3.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0356   -2.7219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.7405   -3.9477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.4496   -3.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4496   -2.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   42.2818   -5.1735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   41.5728   -3.9477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.2818   -3.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.9868   -3.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.6959   -3.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.4050   -3.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.4050   -4.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.6959   -5.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.9868   -4.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.6959   -5.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8678   -5.1735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.1587   -4.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8678   -5.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2033   -5.1735    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  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:

   

   ALA3897423

   6-chloro-N-[4-[(1S)-1-[[2-(dimethylamino)-8-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: 6.53

CX LogP: 5.63

CX LogD: 5.58

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.37

Np Likeness Score: -1.76

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