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

ID: ALA4797537

PubChem CID: 162675958

Max Phase: Preclinical

Molecular Formula: C26H33FN6OS

Molecular Weight: 496.66

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H33FN6OS/c1-17(2)28-14-21(18-4-6-19(27)7-5-18)26(34)33-12-10-32(11-13-33)24-23-20-8-9-31(3)15-22(20)35-25(23)30-16-29-24/h4-7,16-17,21,28H,8-15H2,1-3H3

Standard InChI Key:  HJBUKTWYHFCAED-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4797537

   ---

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: 496.66

Molecular Weight (Monoisotopic): 496.2421

AlogP: 3.25

#Rotatable Bonds: 6

Polar Surface Area: 64.60

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.48

CX LogP: 3.52

CX LogD: 1.42

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.57

Np Likeness Score: -1.80

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