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

ID: ALA4742710

PubChem CID: 162645381

Max Phase: Preclinical

Molecular Formula: C28H37ClN6OS

Molecular Weight: 541.17

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCN1CCc2c(sc3ncnc(N4CCN(C(=O)C(CNC(C)C)c5ccc(Cl)cc5)CC4)c23)C1

Standard InChI:  InChI=1S/C28H37ClN6OS/c1-4-10-33-11-9-22-24(17-33)37-27-25(22)26(31-18-32-27)34-12-14-35(15-13-34)28(36)23(16-30-19(2)3)20-5-7-21(29)8-6-20/h5-8,18-19,23,30H,4,9-17H2,1-3H3

Standard InChI Key:  BVJWIDGEQFZAGH-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4742710

   ---

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: 541.17

Molecular Weight (Monoisotopic): 540.2438

AlogP: 4.54

#Rotatable Bonds: 8

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: 9.49

CX LogP: 4.86

CX LogD: 2.67

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.45

Np Likeness Score: -1.83

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