4-(2-(7-(morpholine-4-carbonyl)naphthalen-2-yl)ethylamino)quinazoline-6-carbonitrile

ID: ALA4867633

PubChem CID: 71679653

Max Phase: Preclinical

Molecular Formula: C26H23N5O2

Molecular Weight: 437.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1ccc2ncnc(NCCc3ccc4ccc(C(=O)N5CCOCC5)cc4c3)c2c1

Standard InChI:  InChI=1S/C26H23N5O2/c27-16-19-2-6-24-23(14-19)25(30-17-29-24)28-8-7-18-1-3-20-4-5-21(15-22(20)13-18)26(32)31-9-11-33-12-10-31/h1-6,13-15,17H,7-12H2,(H,28,29,30)

Standard InChI Key:  OLKCMCDEDISPSK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    3.6677   -6.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6665   -6.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3746   -7.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3728   -5.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0814   -6.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0803   -6.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7865   -7.2312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4983   -6.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4995   -6.0035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7888   -5.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9604   -5.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4965   -4.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4965   -3.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2042   -3.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9089   -3.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9040   -1.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1996   -2.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6166   -2.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6151   -3.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3182   -3.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0233   -3.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0209   -2.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3172   -1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7314   -3.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7323   -4.3643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4387   -3.1377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1484   -3.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8536   -3.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8569   -2.3280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1489   -1.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4376   -2.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 11 12  3  0
  1 11  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 21  1  0
 20 18  1  0
 18 19  2  0
 19 16  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 20  2  0
 23 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 28 33  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4867633

   4-[2-[7-(Morpholine-4-carbonyl)naphthalen-2-yl]ethylamino]quinazoline-6-carbonitrile

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 437.50

Molecular Weight (Monoisotopic): 437.1852

AlogP: 3.78

#Rotatable Bonds: 5

Polar Surface Area: 91.14

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.62

CX LogP: 3.43

CX LogD: 3.43

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.51

Np Likeness Score: -1.46

References

1.  (2019)  Cdk8/cdk19 selective inhibitors and their use in anti-metastatic and chemopreventive methods for cancer, 

Source

Source(1):

• Patent Bioactivity Data