1-(2-chlorophenyl)-1-(4-(6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl)-3-(isopropylamino)propan-1-one

ID: ALA4744717

PubChem CID: 162648502

Max Phase: Preclinical

Molecular Formula: C25H30ClN5OS

Molecular Weight: 484.07

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)NCC(C(=O)N1CCN(c2ncnc3sc4c(c23)CCC4)CC1)c1ccccc1Cl

Standard InChI:  InChI=1S/C25H30ClN5OS/c1-16(2)27-14-19(17-6-3-4-8-20(17)26)25(32)31-12-10-30(11-13-31)23-22-18-7-5-9-21(18)33-24(22)29-15-28-23/h3-4,6,8,15-16,19,27H,5,7,9-14H2,1-2H3

Standard InChI Key:  MTKHSXBVLFJXCS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 33 37  0  0  0  0  0  0  0  0999 V2000
    2.3478  -29.7184    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1670  -29.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5004  -29.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3151  -28.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8029  -29.6172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4677  -30.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486  -30.4614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6510  -28.2048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4759  -28.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8082  -27.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3197  -26.6902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4948  -26.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1584  -27.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6587  -25.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4827  -25.8458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1694  -25.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5084  -24.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3325  -24.4173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6672  -23.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4914  -23.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1817  -22.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3488  -25.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8642  -24.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0408  -24.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7011  -25.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1949  -26.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0165  -26.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1992  -23.9214    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8852  -28.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1751  -28.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5620  -28.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8929  -27.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7108  -27.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  2  0
  4  3  1  0
  5  4  2  0
  6  5  1  0
  7  6  2  0
  2  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  8 13  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 16 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 23 28  1  0
  3 29  1  0
 30 29  2  0
 30  1  1  0
 31 30  1  0
 32 31  1  0
 33 32  1  0
 29 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4744717

   ---

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: 484.07

Molecular Weight (Monoisotopic): 483.1860

AlogP: 4.26

#Rotatable Bonds: 6

Polar Surface Area: 61.36

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.38

CX LogP: 5.01

CX LogD: 3.05

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.57

Np Likeness Score: -1.92

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