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

ID: ALA4788316

PubChem CID: 162669134

Max Phase: Preclinical

Molecular Formula: C32H37ClN6OS

Molecular Weight: 589.21

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)NCC(C(=O)N1CCN(c2ncnc3sc4c(c23)CCN(Cc2ccccc2)C4)CC1)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C32H37ClN6OS/c1-22(2)34-18-27(24-8-10-25(33)11-9-24)32(40)39-16-14-38(15-17-39)30-29-26-12-13-37(19-23-6-4-3-5-7-23)20-28(26)41-31(29)36-21-35-30/h3-11,21-22,27,34H,12-20H2,1-2H3

Standard InChI Key:  OWWMGLSOYDIARZ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4788316

   ---

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: 589.21

Molecular Weight (Monoisotopic): 588.2438

AlogP: 5.33

#Rotatable Bonds: 8

Polar Surface Area: 64.60

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.49

CX LogP: 5.71

CX LogD: 3.60

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.30

Np Likeness Score: -1.74

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