NA

ID: ALA4536051

PubChem CID: 142411831

Max Phase: Preclinical

Molecular Formula: C23H23N7O2

Molecular Weight: 429.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ncn(-c2ccc3c(c2)C(=O)Nc2cccc(n2)-c2nncn2CCCCO3)c1C

Standard InChI:  InChI=1S/C23H23N7O2/c1-15-16(2)30(13-24-15)17-8-9-20-18(12-17)23(31)27-21-7-5-6-19(26-21)22-28-25-14-29(22)10-3-4-11-32-20/h5-9,12-14H,3-4,10-11H2,1-2H3,(H,26,27,31)

Standard InChI Key:  VUDQEVYDOQKSDX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
   28.4311  -10.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4299  -11.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1380  -11.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8476  -11.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8448  -10.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1362  -10.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5510  -10.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2602  -10.5609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.5479   -9.3378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9664  -10.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6740  -10.5589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.3797  -10.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3771   -9.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6629   -8.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9601   -9.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0888  -10.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1780  -11.3647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.9779  -11.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3842  -10.8229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.8353  -10.2175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.5560  -11.7963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2630  -11.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9714  -11.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6785  -11.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3868  -11.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7233  -10.1614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.6376   -9.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8382   -9.1797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.4297   -9.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9768  -10.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8074  -11.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6171   -9.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  2  0
  4 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 17  1  0
  1 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 26  1  0
 30 31  1  0
 29 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4536051

   ---

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: 429.48

Molecular Weight (Monoisotopic): 429.1913

AlogP: 3.57

#Rotatable Bonds: 1

Polar Surface Area: 99.75

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.44

CX LogP: 2.34

CX LogD: 2.30

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.50

Np Likeness Score: -1.03

References

1. Abdel-Magid AF..  (2019)  ASK1: A Therapeutic Target for the Treatment of Multiple Diseases.,  10  (1): [PMID:30655938] [10.1021/acsmedchemlett.8b00621]

Source

Source(1):

• Scientific Literature