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

ID: ALA3938256

PubChem CID: 87628953

Max Phase: Preclinical

Molecular Formula: C25H25ClN6O

Molecular Weight: 460.97

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc2nc(N(C)C)nc(N[C@@H](C)c3ccc(NC(=O)c4ccc(Cl)nc4)cc3)c2c1

Standard InChI:  InChI=1S/C25H25ClN6O/c1-15-5-11-21-20(13-15)23(31-25(30-21)32(3)4)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-/m0/s1

Standard InChI Key:  PQPJKBSPXRPUKP-INIZCTEOSA-N

Molfile:  

     RDKit          2D

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    7.0580  -14.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3448  -14.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3448  -15.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6357  -16.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6357  -14.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0580  -13.6322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7671  -14.8622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4762  -14.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3249  -14.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7472  -14.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4563  -14.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4563  -15.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7472  -16.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0381  -15.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1654  -14.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8985  -16.0962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1894  -15.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8985  -16.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2093  -16.0962    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
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 27 28  1  0
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 25 29  1  0
 30 31  1  0
 30 32  1  0
 20 30  1  0
 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:

   

   ALA3938256

   6-chloro-N-[4-[(1S)-1-[[2-(dimethylamino)-6-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: 6.64

CX LogP: 5.63

CX LogD: 5.56

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.37

Np Likeness Score: -1.72

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