Corin

ID: ALA5272967

Max Phase: Preclinical

Molecular Formula: C26H28N4O2

Molecular Weight: 428.54

Names and Identifiers

Canonical SMILES:  Nc1ccccc1NC(=O)c1ccc(CCCC(=O)Nc2ccc([C@@H]3C[C@H]3N)cc2)cc1

Standard InChI:  InChI=1S/C26H28N4O2/c27-22-5-1-2-6-24(22)30-26(32)19-10-8-17(9-11-19)4-3-7-25(31)29-20-14-12-18(13-15-20)21-16-23(21)28/h1-2,5-6,8-15,21,23H,3-4,7,16,27-28H2,(H,29,31)(H,30,32)/t21-,23+/m0/s1

Standard InChI Key:  TYTLARZOLKJSJU-JTHBVZDNSA-N

Molfile:  

 
     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
   -2.6267   -0.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0389    0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6274    0.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8001    0.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3852    0.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7978   -0.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0398    1.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8646    1.6354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6274    2.3497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2770    2.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1019    2.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5124    3.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0999    3.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2791    3.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8628    3.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5143    1.6357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3853   -1.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606   -1.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1481   -1.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6766   -1.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0890   -2.6501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0890   -1.2215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9139   -2.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3265   -1.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1488   -1.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5614   -2.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1524   -3.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3280   -3.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3862   -2.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1019   -3.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1010   -2.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5143   -3.7786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  1  6  1  0
  6  5  2  0
  3  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
 11 10  2  0
 12 11  1  0
 13 12  2  0
 14 13  1  0
 15 14  2  0
 10 15  1  0
 11 16  1  0
  6 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 21 23  1  0
 24 23  2  0
 25 24  1  0
 26 25  2  0
 27 26  1  0
 28 27  2  0
 23 28  1  0
 29 26  1  6
 30 29  1  0
 30 31  1  0
 29 31  1  0
 30 32  1  1
M  END

Alternative Forms

1. Parent:

   

   ALA5272967

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 428.54

Molecular Weight (Monoisotopic): 428.2212

AlogP: 4.30

#Rotatable Bonds: 8

Polar Surface Area: 110.24

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.62

CX LogP: 3.56

CX LogD: 1.40

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.40

Np Likeness Score: -0.73

References

1. Duan YC, Zhang SJ, Shi XJ, Jin LF, Yu T, Song Y, Guan YY..  (2021)  Research progress of dual inhibitors targeting crosstalk between histone epigenetic modulators for cancer therapy.,  222  [PMID:34107385] [10.1016/j.ejmech.2021.113588]

Source

Source(1):

• Scientific Literature