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

ID: ALA4753482

PubChem CID: 162653952

Max Phase: Preclinical

Molecular Formula: C25H30FN5OS

Molecular Weight: 467.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)NCC(C(=O)N1CCN(c2ncnc3sc4c(c23)CCC4)CC1)c1ccc(F)cc1

Standard InChI:  InChI=1S/C25H30FN5OS/c1-16(2)27-14-20(17-6-8-18(26)9-7-17)25(32)31-12-10-30(11-13-31)23-22-19-4-3-5-21(19)33-24(22)29-15-28-23/h6-9,15-16,20,27H,3-5,10-14H2,1-2H3

Standard InChI Key:  KSSQBOHHXBEQCS-UHFFFAOYSA-N

Molfile:  

 
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   18.6695  -14.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5300  -14.4466    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 29 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4753482

   ---

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: 467.61

Molecular Weight (Monoisotopic): 467.2155

AlogP: 3.75

#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: 9.48

CX LogP: 4.55

CX LogD: 2.49

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.60

Np Likeness Score: -2.00

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