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

ID: ALA4750379

PubChem CID: 162651232

Max Phase: Preclinical

Molecular Formula: C26H32ClN5OS

Molecular Weight: 498.10

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)NCC(C(=O)N1CCN(c2ncnc3sc4c(c23)CCCC4)CC1)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C26H32ClN5OS/c1-17(2)28-15-21(18-7-9-19(27)10-8-18)26(33)32-13-11-31(12-14-32)24-23-20-5-3-4-6-22(20)34-25(23)30-16-29-24/h7-10,16-17,21,28H,3-6,11-15H2,1-2H3

Standard InChI Key:  WKIJUZOVDCBRFJ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4750379

   ---

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: 498.10

Molecular Weight (Monoisotopic): 497.2016

AlogP: 4.65

#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: 9.49

CX LogP: 5.45

CX LogD: 3.39

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.54

Np Likeness Score: -1.87

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