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

ID: ALA4776552

PubChem CID: 162643589

Max Phase: Preclinical

Molecular Formula: C27H36N6OS

Molecular Weight: 492.69

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(C(CNC(C)C)C(=O)N2CCN(c3ncnc4sc5c(c34)CCN(C)C5)CC2)cc1

Standard InChI:  InChI=1S/C27H36N6OS/c1-18(2)28-15-22(20-7-5-19(3)6-8-20)27(34)33-13-11-32(12-14-33)25-24-21-9-10-31(4)16-23(21)35-26(24)30-17-29-25/h5-8,17-18,22,28H,9-16H2,1-4H3

Standard InChI Key:  DXCVOVKUXMHTHA-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4776552

   ---

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: 492.69

Molecular Weight (Monoisotopic): 492.2671

AlogP: 3.42

#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: 9.55

CX LogP: 3.89

CX LogD: 1.74

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.57

Np Likeness Score: -1.65

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