2-(4-chlorophenyl)-3-(ethylamino)-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: ALA4787253

PubChem CID: 162667716

Max Phase: Preclinical

Molecular Formula: C25H31ClN6OS

Molecular Weight: 499.08

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H31ClN6OS/c1-3-27-14-20(17-4-6-18(26)7-5-17)25(33)32-12-10-31(11-13-32)23-22-19-8-9-30(2)15-21(19)34-24(22)29-16-28-23/h4-7,16,20,27H,3,8-15H2,1-2H3

Standard InChI Key:  JQNQAIPGNIYBIG-UHFFFAOYSA-N

Molfile:  

 
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   11.1363  -12.7858    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4787253

   ---

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: 499.08

Molecular Weight (Monoisotopic): 498.1969

AlogP: 3.37

#Rotatable Bonds: 6

Polar Surface Area: 64.60

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.41

CX LogP: 3.57

CX LogD: 1.54

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.56

Np Likeness Score: -1.67

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