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

ID: ALA4781839

PubChem CID: 162664324

Max Phase: Preclinical

Molecular Formula: C27H36N6O2S

Molecular Weight: 508.69

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(C(CNC(C)C)C(=O)N2CCN(c3ncnc4sc5c(c34)CCN(C)C5)CC2)cc1

Standard InChI:  InChI=1S/C27H36N6O2S/c1-18(2)28-15-22(19-5-7-20(35-4)8-6-19)27(34)33-13-11-32(12-14-33)25-24-21-9-10-31(3)16-23(21)36-26(24)30-17-29-25/h5-8,17-18,22,28H,9-16H2,1-4H3

Standard InChI Key:  KBHUIQOHAZQUJH-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4781839

   ---

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: 508.69

Molecular Weight (Monoisotopic): 508.2620

AlogP: 3.12

#Rotatable Bonds: 7

Polar Surface Area: 73.83

Molecular Species: BASE

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.52

CX LogP: 3.22

CX LogD: 1.09

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.53

Np Likeness Score: -1.54

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