4-(4-(2-(4-chlorophenyl)-3-(isopropylamino)propanoyl)piperazin-l-yl)-N,N-dimethyl-5,8-dihydropyrido[4',3':4,5]thieno[2,3-djpyrimidine-7(6H)-carboxamide

ID: ALA4744557

PubChem CID: 162648940

Max Phase: Preclinical

Molecular Formula: C28H36ClN7O2S

Molecular Weight: 570.16

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)NCC(C(=O)N1CCN(c2ncnc3sc4c(c23)CCN(C(=O)N(C)C)C4)CC1)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C28H36ClN7O2S/c1-18(2)30-15-22(19-5-7-20(29)8-6-19)27(37)35-13-11-34(12-14-35)25-24-21-9-10-36(28(38)33(3)4)16-23(21)39-26(24)32-17-31-25/h5-8,17-18,22,30H,9-16H2,1-4H3

Standard InChI Key:  IOQMDYJSPYEIBC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 39 43  0  0  0  0  0  0  0  0999 V2000
   11.3213  -28.4092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3213  -29.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0362  -29.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7475  -29.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7475  -28.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0344  -27.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3565  -29.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0244  -30.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2083  -30.4531    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.5043  -31.1933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3202  -31.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6542  -30.3523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1682  -29.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5029  -28.9451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3247  -28.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6558  -28.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1690  -27.4363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3472  -27.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0121  -28.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5067  -26.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3278  -26.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0193  -26.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3571  -25.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1781  -25.1720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5116  -24.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3326  -24.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0283  -23.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2018  -26.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7190  -25.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8987  -25.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5602  -26.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0523  -26.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8708  -26.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7394  -26.3615    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.6047  -28.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6047  -27.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8955  -28.4151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1820  -28.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8955  -29.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  3  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  7  4  1  0
  7  8  2  0
  9  8  1  0
  3  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  7  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 19  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 22 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 31 34  1  0
  1 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4744557

   ---

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: 570.16

Molecular Weight (Monoisotopic): 569.2340

AlogP: 3.81

#Rotatable Bonds: 6

Polar Surface Area: 84.91

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.49

CX LogP: 3.32

CX LogD: 1.26

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.49

Np Likeness Score: -1.81

References

1. Yu M,Zeng M,Pan Z,Wu F,Guo L,He G.  (2020)  Discovery of novel akt1 inhibitor induces autophagy associated death in hepatocellular carcinoma cells.,  189  [PMID:32007668] [10.1016/j.ejmech.2020.112076]

Source

Source(1):

• Scientific Literature