2-(4-chlorophenyl)-1-(4-(7-isopropyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl)-3-(isopropylamino)propan-1-one

ID: ALA4762457

PubChem CID: 162660011

Max Phase: Preclinical

Molecular Formula: C28H37ClN6OS

Molecular Weight: 541.17

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C28H37ClN6OS/c1-18(2)30-15-23(20-5-7-21(29)8-6-20)28(36)34-13-11-33(12-14-34)26-25-22-9-10-35(19(3)4)16-24(22)37-27(25)32-17-31-26/h5-8,17-19,23,30H,9-16H2,1-4H3

Standard InChI Key:  APZQTEFAFGJCIN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 37 41  0  0  0  0  0  0  0  0999 V2000
    2.5687  -14.7730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5687  -15.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9953  -14.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2820  -14.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9953  -15.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2838  -16.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4559  -16.8176    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6045  -16.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2723  -16.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7522  -17.5580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5685  -17.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9025  -16.7168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4164  -16.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7511  -15.3092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5732  -15.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9044  -14.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4175  -13.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5955  -13.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2602  -14.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7553  -13.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5766  -12.9584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2677  -12.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6055  -11.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4501  -12.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9670  -11.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1465  -11.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080  -12.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3001  -13.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1190  -13.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4268  -11.5349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7605  -10.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8517  -14.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9868  -12.7248    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5818  -10.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2771  -10.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8473  -13.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1424  -14.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  1  0
  2  6  1  0
  5  3  1  0
  3  4  1  0
  5  6  2  0
  6  7  1  0
  7  9  1  0
  8  5  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 14 15  1  0
 14 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 13 14  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 22 24  1  0
 23 30  1  0
 30 31  1  0
  1 32  1  0
 27 33  1  0
 31 34  1  0
 31 35  1  0
 32 36  1  0
 32 37  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4762457

   ---

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: 541.17

Molecular Weight (Monoisotopic): 540.2438

AlogP: 4.54

#Rotatable Bonds: 7

Polar Surface Area: 64.60

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.49

CX LogP: 4.76

CX LogD: 2.58

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.47

Np Likeness Score: -1.80

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