N-(2-(4-chlorophenyl)-3-(4-(7-methyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl)but-3-en-1-yl)cyclopentanamine

ID: ALA4756067

PubChem CID: 162655678

Max Phase: Preclinical

Molecular Formula: C28H35ClN6OS

Molecular Weight: 539.15

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCc2c(sc3ncnc(N4CCN(C(=O)C(CNC5CCCC5)c5ccc(Cl)cc5)CC4)c23)C1

Standard InChI:  InChI=1S/C28H35ClN6OS/c1-33-11-10-22-24(17-33)37-27-25(22)26(31-18-32-27)34-12-14-35(15-13-34)28(36)23(16-30-21-4-2-3-5-21)19-6-8-20(29)9-7-19/h6-9,18,21,23,30H,2-5,10-17H2,1H3

Standard InChI Key:  MDVWQYHBDPRCDG-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4756067

   ---

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: 539.15

Molecular Weight (Monoisotopic): 538.2282

AlogP: 4.30

#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: 9.70

CX LogP: 4.56

CX LogD: 2.27

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.50

Np Likeness Score: -1.63

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