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

ID: ALA4793499

PubChem CID: 162672720

Max Phase: Preclinical

Molecular Formula: C24H28ClN5OS

Molecular Weight: 470.04

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H28ClN5OS/c1-2-26-14-19(16-6-8-17(25)9-7-16)24(31)30-12-10-29(11-13-30)22-21-18-4-3-5-20(18)32-23(21)28-15-27-22/h6-9,15,19,26H,2-5,10-14H2,1H3

Standard InChI Key:  SRTKLJHYHAVNCM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
   26.5678   -7.0936    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   27.3869   -7.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7201   -6.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5348   -6.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0226   -6.9925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.6876   -7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8685   -7.8367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.8708   -5.5801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.6956   -5.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0279   -4.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5394   -4.0658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.7145   -4.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3783   -4.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8783   -3.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7023   -3.2215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3891   -2.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7281   -1.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5521   -1.7932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.8868   -1.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7109   -0.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5686   -2.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0841   -2.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2608   -2.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9210   -2.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4150   -3.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2364   -3.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0971   -2.9872    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   27.1052   -5.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3952   -6.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7820   -5.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1130   -4.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9309   -5.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  2  0
  4  3  1  0
  5  4  2  0
  6  5  1  0
  7  6  2  0
  2  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  8 13  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 16 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 24 27  1  0
  3 28  1  0
 29 28  2  0
 29  1  1  0
 30 29  1  0
 31 30  1  0
 32 31  1  0
 28 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4793499

   ---

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: 470.04

Molecular Weight (Monoisotopic): 469.1703

AlogP: 3.88

#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: 9.41

CX LogP: 4.59

CX LogD: 2.61

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.59

Np Likeness Score: -1.87

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