1-(4-(6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-cl]pyrimidin-4-yl)piperazin-1-yl)-3-(isopropylamino)-2-(4-methoxyphenyl)propan-1-one

ID: ALA4776972

PubChem CID: 162643828

Max Phase: Preclinical

Molecular Formula: C26H33N5O2S

Molecular Weight: 479.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(C(CNC(C)C)C(=O)N2CCN(c3ncnc4sc5c(c34)CCC5)CC2)cc1

Standard InChI:  InChI=1S/C26H33N5O2S/c1-17(2)27-15-21(18-7-9-19(33-3)10-8-18)26(32)31-13-11-30(12-14-31)24-23-20-5-4-6-22(20)34-25(23)29-16-28-24/h7-10,16-17,21,27H,4-6,11-15H2,1-3H3

Standard InChI Key:  IEZODQFELROXIJ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4776972

   ---

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: 479.65

Molecular Weight (Monoisotopic): 479.2355

AlogP: 3.62

#Rotatable Bonds: 7

Polar Surface Area: 70.59

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.52

CX LogP: 4.25

CX LogD: 2.16

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.56

Np Likeness Score: -1.72

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