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

ID: ALA4800620

PubChem CID: 162677316

Max Phase: Preclinical

Molecular Formula: C26H33ClN6OS

Molecular Weight: 513.11

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)NCC(C(=O)N1CCN(c2ncnc3sc4c(c23)CCN(C)C4)CC1)c1ccccc1Cl

Standard InChI:  InChI=1S/C26H33ClN6OS/c1-17(2)28-14-20(18-6-4-5-7-21(18)27)26(34)33-12-10-32(11-13-33)24-23-19-8-9-31(3)15-22(19)35-25(23)30-16-29-24/h4-7,16-17,20,28H,8-15H2,1-3H3

Standard InChI Key:  YIRJSDYWIUHTID-UHFFFAOYSA-N

Molfile:  

 
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   36.5544  -21.9523    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 25 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4800620

   ---

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: 513.11

Molecular Weight (Monoisotopic): 512.2125

AlogP: 3.76

#Rotatable Bonds: 6

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: 9.38

CX LogP: 3.98

CX LogD: 1.98

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.54

Np Likeness Score: -1.72

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