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

ID: ALA4785199

PubChem CID: 162666472

Max Phase: Preclinical

Molecular Formula: C25H30ClN5OS

Molecular Weight: 484.07

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)NCC(C(=O)N1CCN(c2ncnc3sc4c(c23)CCC4)CC1)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C25H30ClN5OS/c1-16(2)27-14-20(17-6-8-18(26)9-7-17)25(32)31-12-10-30(11-13-31)23-22-19-4-3-5-21(19)33-24(22)29-15-28-23/h6-9,15-16,20,27H,3-5,10-14H2,1-2H3

Standard InChI Key:  JNBSJSCTHFPEJX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   13.9090   -6.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2409   -5.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9144   -4.0613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7836   -3.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2996   -2.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4774   -2.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1381   -3.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6314   -4.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4518   -4.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3154   -3.8273    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.3220   -6.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6129   -7.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0007   -6.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -5.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1480   -5.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 29  1  0
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 33 32  1  0
 29 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4785199

   ---

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: 484.07

Molecular Weight (Monoisotopic): 483.1860

AlogP: 4.26

#Rotatable Bonds: 6

Polar Surface Area: 61.36

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.49

CX LogP: 5.01

CX LogD: 2.95

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.57

Np Likeness Score: -1.93

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